The material described by C5N4 is Tungsten structured and crystallizes in the trigonal R3c space group. The structure is zero-dimensional and consists of six methanetetracarbonitrile molecules. There are three inequivalent C sites. In the first C site, C(1) is bonded in a distorted linear geometry to one C(3) and one N(1) atom. In the second C site, C(2) is bonded in a distorted linear geometry to one C(3) and one N(2) atom. In the third C site, C(3) is bonded in a tetrahedral geometry to one C(2) and three equivalent C(1) atoms. There are two inequivalent N sites. In the first N site, N(2) is bonded in a single-bond geometry to one C(2) atom. In the second N site, N(1) is bonded in a single-bond geometry to one C(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_C5N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.534
_cell_length_b   6.534
_cell_length_c   6.534
_cell_angle_alpha   88.196
_cell_angle_beta   88.196
_cell_angle_gamma   88.196
_symmetry_Int_Tables_number   1
_cell_volume   278.582
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  C  C0  1  0.622  0.433  0.318  1.0
  C  C1  1  0.818  0.933  0.122  1.0
  C  C2  1  0.122  0.818  0.933  1.0
  C  C3  1  0.933  0.122  0.818  1.0
  C  C4  1  0.318  0.622  0.433  1.0
  C  C5  1  0.627  0.627  0.627  1.0
  C  C6  1  1.000  1.000  1.000  1.0
  C  C7  1  0.433  0.318  0.622  1.0
  C  C8  1  0.500  0.500  0.500  1.0
  C  C9  1  0.127  0.127  0.127  1.0
  N  N10  1  0.720  0.381  0.176  1.0
  N  N11  1  0.220  0.676  0.881  1.0
  N  N12  1  0.676  0.881  0.220  1.0
  N  N13  1  0.381  0.176  0.720  1.0
  N  N14  1  0.226  0.226  0.226  1.0
  N  N15  1  0.881  0.220  0.676  1.0
  N  N16  1  0.726  0.726  0.726  1.0
  N  N17  1  0.176  0.720  0.381  1.0
[/CIF]
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The material described by C5N4 is Tungsten structured and crystallizes in the trigonal R3c space group. The structure is zero-dimensional and consists of six methanetetracarbonitrile molecules. There are three inequivalent C sites. In the first C site, C(1) is bonded in a distorted linear geometry to one C(3) and one N(1) atom. In the second C site, C(2) is bonded in a distorted linear geometry to one C(3) and one N(2) atom. In the third C site, C(3) is bonded in a tetrahedral geometry to one C(2) and three equivalent C(1) atoms. There are two inequivalent N sites. In the first N site, N(2) is bonded in a single-bond geometry to one C(2) atom. In the second N site, N(1) is bonded in a single-bond geometry to one C(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_C5N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.534
_cell_length_b   6.534
_cell_length_c   6.534
_cell_angle_alpha   88.196
_cell_angle_beta   88.196
_cell_angle_gamma   88.196
_symmetry_Int_Tables_number   1
_cell_volume   278.582
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  C  C0  1  0.622  0.433  0.318  1.0
  C  C1  1  0.818  0.933  0.122  1.0
  C  C2  1  0.122  0.818  0.933  1.0
  C  C3  1  0.933  0.122  0.818  1.0
  C  C4  1  0.318  0.622  0.433  1.0
  C  C5  1  0.627  0.627  0.627  1.0
  C  C6  1  1.000  1.000  1.000  1.0
  C  C7  1  0.433  0.318  0.622  1.0
  C  C8  1  0.500  0.500  0.500  1.0
  C  C9  1  0.127  0.127  0.127  1.0
  N  N10  1  0.720  0.381  0.176  1.0
  N  N11  1  0.220  0.676  0.881  1.0
  N  N12  1  0.676  0.881  0.220  1.0
  N  N13  1  0.381  0.176  0.720  1.0
  N  N14  1  0.226  0.226  0.226  1.0
  N  N15  1  0.881  0.220  0.676  1.0
  N  N16  1  0.726  0.726  0.726  1.0
  N  N17  1  0.176  0.720  0.381  1.0
[/CIF]
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