data_2011401
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1277
_journal_page_last  1279
_publ_section_title
;
A synchrotron diffraction study of two polymorphic
forms of 2,5-bis[2-(4-methoxyphenyl)ethenyl]pyrazine
;
loop_
_publ_author_name
  'Scaccianoce, Laura'
  'Feeder, Neil'
  'Teat, Simon J.'
  'Marseglia, Elisabeth A.'
  'Grimsdale, Andrew C.'
  'Holmes, Andrew B.'
_chemical_name_common  '2,5-bis[2-(4-methoxyphenyl)ethenyl]pyrazine'
_chemical_formula_moiety  'C22 H20 N2 O2'
_chemical_formula_sum  'C22 H20 N2 O2'
_chemical_formula_weight  344.40
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y+1/2, z'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y, -z+1/2'
  '-x, -y, -z'
  'x-1/2, y-1/2, -z'
  'x, -y-1/2, z-1/2'
  '-x-1/2, y, z-1/2'
_cell_length_a  9.1240(10)
_cell_length_b  26.061(3)
_cell_length_c  7.3280(10)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1742.5(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.313
_diffrn_ambient_temperature  150(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
  O1  -.03673(13)  .70252(5)  -.54373(16)  .0320(3) Uani d . 1 . . O
  N1  -.10940(12)  .49301(5)  .63293(17)  .0214(3) Uani d . 1 . . N
  C1  -.01382(16)  .66890(6)  -.4036(2)  .0229(3) Uani d . 1 . . C
  C2  .09905(16)  .63315(6)  -.3974(2)  .0226(3) Uani d . 1 . . C
  H2  .1676  .6308  -.4947  .027 Uiso calc R 1 . . H
  C3  .11050(15)  .60076(6)  -.24668(19)  .0209(3) Uani d . 1 . . C
  H3  .1874  .5762  -.2431  .025 Uiso calc R 1 . . H
  C4  .01271(15)  .60328(5)  -.10124(19)  .0188(3) Uani d . 1 . . C
  C5  -.09976(15)  .64000(6)  -.1111(2)  .0234(3) Uani d . 1 . . C
  H5  -.1679  .6427  -.0136  .028 Uiso calc R 1 . . H
  C6  -.11312(16)  .67216(6)  -.2594(2)  .0252(3) Uani d . 1 . . C
  H6  -.1902  .6966  -.2634  .030 Uiso calc R 1 . . H
  C7  .03328(15)  .56864(5)  .05300(19)  .0200(3) Uani d . 1 . . C
  H7  .1145  .5459  .0464  .024 Uiso calc R 1 . . H
  C8  -.05018(15)  .56547(6)  .2031(2)  .0206(3) Uani d . 1 . . C
  H8  -.1337  .5871  .2108  .025 Uiso calc R 1 . . H
  C9  -.02112(14)  .53096(5)  .35512(19)  .0189(3) Uani d . 1 . . C
  C10  -.12769(15)  .52338(6)  .4896(2)  .0215(3) Uani d . 1 . . C
  H10  -.2183  .5410  .4776  .026 Uiso calc R 1 . . H
  C11  .0667(2)  .70142(7)  -.6900(2)  .0365(4) Uani d . 1 . . C
  H11A  .1647  .7092  -.6428  .055 Uiso calc R 1 . . H
  H11B  .0394  .7270  -.7818  .055 Uiso calc R 1 . . H
  H11C  .0669  .6672  -.7459  .055 Uiso calc R 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
  O1  .0385(6)  .0306(6)  .0268(6)  .0055(5)  .0029(5)  .0091(5)
  N1  .0179(5)  .0250(6)  .0212(6)  -.0014(4)  .0015(4)  .0011(5)
  C1  .0262(7)  .0209(7)  .0216(7)  -.0023(5)  -.0024(6)  .0008(5)
  C2  .0234(7)  .0250(7)  .0194(6)  -.0007(5)  .0011(5)  -.0018(5)
  C3  .0190(6)  .0238(7)  .0200(7)  .0009(5)  -.0006(5)  -.0011(5)
  C4  .0169(6)  .0210(7)  .0186(6)  -.0022(5)  -.0016(5)  -.0010(5)
  C5  .0201(7)  .0276(7)  .0226(7)  .0010(5)  .0033(5)  -.0011(6)
  C6  .0226(7)  .0249(7)  .0280(7)  .0044(6)  .0000(6)  .0010(6)
  C7  .0182(6)  .0218(7)  .0199(6)  -.0012(5)  -.0019(5)  -.0005(5)
  C8  .0174(6)  .0231(7)  .0214(7)  -.0011(5)  -.0010(5)  .0005(5)
  C9  .0167(6)  .0217(6)  .0184(6)  -.0031(5)  -.0013(5)  -.0010(5)
  C10  .0163(6)  .0255(7)  .0226(7)  .0003(5)  .0011(5)  .0013(5)
  C11  .0509(10)  .0314(8)  .0271(8)  .0006(8)  .0069(8)  .0084(7)
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
  O1 C1 . 1.3658(18) No
  O1 C11 . 1.428(2) No
  N1 C10 . 1.3257(19) No
  N1 C9 5_566 1.3477(17) No
  C1 C2 . 1.389(2) No
  C1 C6 . 1.395(2) No
  C2 C3 . 1.394(2) No
  C2 H2 .  .9500 No
  C3 C4 . 1.3914(19) No
  C3 H3 .  .9500 No
  C4 C5 . 1.4051(19) No
  C4 C7 . 1.4585(19) No
  C5 C6 . 1.377(2) No
  C5 H5 .  .9500 No
  C6 H6 .  .9500 No
  C7 C8 . 1.3406(19) No
  C7 H7 .  .9500 No
  C8 C9 . 1.4558(19) No
  C8 H8 .  .9500 No
  C9 N1 5_566 1.3477(17) No
  C9 C10 . 1.3985(19) No
  C10 H10 .  .9500 No
  C11 H11A .  .9800 No
  C11 H11B .  .9800 No
  C11 H11C .  .9800 No