#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012821.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2012821
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o416
_journal_page_last  o420
_publ_section_title
;
A comparative study of intermolecular interactions in the crystal structures
of phenyl/phenyl end-capped oligoanilines
;
loop_
_publ_author_name
  'Gawlicka-Chruszcz, Anna'
  'Stadnicka, Katarzyna'
_chemical_formula_moiety  'C18 H14 N2'
_chemical_formula_sum  'C18 H14 N2'
_chemical_formula_weight  258.31
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  27.4797(2)
_cell_length_b  6.7734(2)
_cell_length_c  7.4212(5)
_cell_angle_alpha  90
_cell_angle_beta  92.0260(10)
_cell_angle_gamma  90
_cell_volume  1380.50(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.243
_diffrn_ambient_temperature  293(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
  N1 0.06460(4) 0.29667(17) 0.07751(16) 0.0391(3) Uani d . 1 . . N
  C1 0.11349(5) 0.26713(18) 0.13680(18) 0.0355(3) Uani d . 1 . . C
  C2 0.14654(5) 0.1549(2) 0.04172(19) 0.0409(3) Uani d . 1 . . C
  C3 0.19499(5) 0.1459(2) 0.1012(2) 0.0465(3) Uani d . 1 . . C
  C4 0.21068(5) 0.2464(3) 0.2544(2) 0.0502(4) Uani d . 1 . . C
  C5 0.17807(6) 0.3577(3) 0.3486(2) 0.0518(4) Uani d . 1 . . C
  C6 0.12982(5) 0.3711(2) 0.2890(2) 0.0447(3) Uani d . 1 . . C
  C7 0.03550(4) 0.14969(17) 0.04270(16) 0.0322(3) Uani d . 1 . . C
  C8 -0.01346(4) 0.19858(19) -0.02702(18) 0.0367(3) Uani d . 1 . . C
  C9 0.04658(4) -0.05971(19) 0.06856(17) 0.0351(3) Uani d . 1 . . C
  H2 0.1358(6) 0.086(3) -0.071(2) 0.051(5) Uiso d . 1 . . H
  H3 0.2183(7) 0.067(3) 0.028(3) 0.057(5) Uiso d . 1 . . H
  H4 0.2463(8) 0.239(3) 0.296(3) 0.061(5) Uiso d . 1 . . H
  H5 0.1881(8) 0.430(3) 0.461(3) 0.072(6) Uiso d . 1 . . H
  H6 0.1066(7) 0.449(3) 0.354(3) 0.060(5) Uiso d . 1 . . H
  H8 -0.0220(6) 0.334(3) -0.044(2) 0.045(4) Uiso d . 1 . . H
  H9 0.0793(6) -0.093(3) 0.118(2) 0.046(4) Uiso d . 1 . . H
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
  N1 0.0318(5) 0.0334(5) 0.0516(6) -0.0026(4) -0.0036(4) -0.0025(4)
  C1 0.0311(6) 0.0309(5) 0.0443(6) -0.0047(4) -0.0022(4) 0.0009(5)
  C2 0.0364(7) 0.0415(7) 0.0448(7) -0.0027(5) -0.0006(5) -0.0047(5)
  C3 0.0339(7) 0.0473(8) 0.0582(8) 0.0006(6) 0.0018(6) -0.0015(6)
  C4 0.0348(7) 0.0528(9) 0.0621(9) -0.0039(6) -0.0100(6) 0.0032(7)
  C5 0.0454(8) 0.0538(9) 0.0553(8) -0.0062(7) -0.0126(6) -0.0096(7)
  C6 0.0390(7) 0.0421(7) 0.0530(8) -0.0034(6) -0.0021(5) -0.0110(6)
  C7 0.0291(5) 0.0321(6) 0.0353(5) -0.0011(4) -0.0010(4) -0.0009(4)
  C8 0.0301(6) 0.0310(6) 0.0489(7) 0.0010(5) -0.0029(5) 0.0017(5)
  C9 0.0287(5) 0.0337(6) 0.0426(6) 0.0005(4) -0.0032(4) 0.0018(5)
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
  N1 C1 . 1.413(2) yes
  N1 C7 . 1.297(2) yes
  C1 C2 . 1.395(2) yes
  C1 C6 . 1.392(2) yes
  C2 C3 . 1.389(2) yes
  C2 H2 . 0.99(2) ?
  C3 C4 . 1.381(2) yes
  C3 H3 . 1.01(2) ?
  C4 C5 . 1.380(2) yes
  C4 H4 . 1.02(2) ?
  C5 C6 . 1.386(2) yes
  C5 H5 . 1.00(2) ?
  C6 H6 . 0.97(2) ?
  C7 C8 . 1.462(2) yes
  C7 C9 . 1.462(2) yes
  C8 C9 5 1.337(2) yes
  C8 H8 . 0.96(2) ?
  C9 C8 5 1.337(2) ?
  C9 H9 . 0.99(2) ?