data_2012862
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o528
_journal_page_last  o532
_publ_section_title
;
2-, 3- and 4-Nitrophenylacetonitrile
;
loop_
_publ_author_name
  'Boitsov, Stepan'
  'Songstad, Jon'
  'T\"ornroos, Karl W.'
_chemical_name_common  '3-nitrophenylacetonitrile'
_chemical_formula_moiety  'C8 H6 N2 O2'
_chemical_formula_sum  'C8 H6 N2 O2'
_chemical_formula_weight  162.15
_chemical_melting_point  .335E-305
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  5.3641(4)
_cell_length_b  11.5157(9)
_cell_length_c  12.1981(10)
_cell_angle_alpha  90
_cell_angle_beta  100.369(2)
_cell_angle_gamma  90
_cell_volume  741.19(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  123(2)
_exptl_crystal_density_diffrn  1.453
_diffrn_ambient_temperature  123(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  C1 0.31273(16) 0.06697(8) 0.27428(7) 0.01862(18) Uani d . 1 . . C
  N1 0.33325(19) -0.10745(8) 0.03996(8) 0.0323(2) Uani d . 1 . . N
  O1 0.20019(14) 0.11412(7) 0.59595(6) 0.02684(18) Uani d . 1 . . O
  O2 0.55242(14) 0.20912(7) 0.63996(6) 0.02891(19) Uani d . 1 . . O
  C2 0.27305(16) 0.07688(7) 0.38389(7) 0.01771(18) Uani d . 1 . . C
  H2 0.1358 0.0380 0.4075 0.021 Uiso calc R 1 . . H
  N2 0.39360(15) 0.15698(7) 0.57222(6) 0.01958(17) Uani d . 1 . . N
  C3 0.43914(16) 0.14500(7) 0.45747(7) 0.01726(18) Uani d . 1 . . C
  C4 0.64376(17) 0.20269(8) 0.42789(8) 0.02000(19) Uani d . 1 . . C
  H4 0.7562 0.2472 0.4808 0.024 Uiso calc R 1 . . H
  C5 0.67872(18) 0.19320(8) 0.31799(8) 0.02201(19) Uani d . 1 . . C
  H5 0.8157 0.2327 0.2947 0.026 Uiso calc R 1 . . H
  C6 0.51416(17) 0.12620(8) 0.24186(7) 0.02123(19) Uani d . 1 . . C
  H6 0.5396 0.1208 0.1669 0.025 Uiso calc R 1 . . H
  C7 0.12750(18) -0.00451(9) 0.19274(8) 0.0248(2) Uani d . 1 . . C
  H7A 0.0500 -0.0640 0.2346 0.030 Uiso calc R 1 . . H
  H7B -0.0099 0.0468 0.1553 0.030 Uiso calc R 1 . . H
  C8 0.24486(19) -0.06250(9) 0.10756(8) 0.0235(2) Uani d . 1 . . C
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  C1 0.0186(4) 0.0212(4) 0.0160(4) 0.0033(3) 0.0028(3) 0.0003(3)
  N1 0.0403(5) 0.0296(5) 0.0296(5) -0.0068(4) 0.0137(4) -0.0077(4)
  O1 0.0266(3) 0.0344(4) 0.0222(3) -0.0071(3) 0.0115(3) -0.0027(3)
  O2 0.0291(4) 0.0366(4) 0.0211(3) -0.0077(3) 0.0048(3) -0.0095(3)
  C2 0.0171(4) 0.0190(4) 0.0178(4) 0.0006(3) 0.0050(3) 0.0008(3)
  N2 0.0215(4) 0.0206(3) 0.0174(3) 0.0002(3) 0.0058(3) -0.0014(3)
  C3 0.0190(4) 0.0187(4) 0.0149(4) 0.0021(3) 0.0053(3) 0.0008(3)
  C4 0.0192(4) 0.0205(4) 0.0208(4) -0.0002(3) 0.0047(3) 0.0002(3)
  C5 0.0206(4) 0.0244(4) 0.0227(4) 0.0008(3) 0.0085(3) 0.0033(3)
  C6 0.0216(4) 0.0260(4) 0.0173(4) 0.0045(3) 0.0069(3) 0.0034(3)
  C7 0.0217(4) 0.0343(5) 0.0182(4) 0.0000(4) 0.0033(3) -0.0049(4)
  C8 0.0275(5) 0.0238(4) 0.0193(4) -0.0030(3) 0.0042(3) -0.0007(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  C1 C2 . 1.3959(12) yes
  C1 C6 . 1.3939(12) yes
  C1 C7 . 1.5161(13) yes
  N1 C8 . 1.1460(13) yes
  O1 N2 . 1.2296(10) yes
  O2 N2 . 1.2311(10) yes
  C2 C3 . 1.3881(12) yes
  C2 H2 . 0.9500 ?
  N2 C3 . 1.4701(11) yes
  C3 C4 . 1.3852(12) yes
  C4 C5 . 1.3910(13) yes
  C4 H4 . 0.9500 ?
  C5 C6 . 1.3935(13) yes
  C5 H5 . 0.9500 ?
  C6 H6 . 0.9500 ?
  C7 C8 . 1.4687(13) yes
  C7 H7A . 0.9900 ?
  C7 H7B . 0.9900 ?