#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008394.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_2008394
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  698
_journal_page_last  700
_publ_section_title
;
Tri-p-tolyl-1,3,5-triazine
;
loop_
_publ_author_name
  'Thalladi, Venkat R.'
  'Muthuraman, Meiyappan'
  'Nangia, Ashwini'
  'Desiraju, Gautam R.'
_chemical_name_common  tri-p-tolyltriazine
_chemical_formula_moiety  'C24 H21 N3'
_chemical_formula_sum  'C24 H21 N3'
_chemical_formula_weight  351.44
_chemical_melting_point  538
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P n m a'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z'
  'x+1/2, -y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'x, -y-1/2, z'
  '-x-1/2, y-1/2, z-1/2'
_cell_length_a  15.005(3)
_cell_length_b  20.397(4)
_cell_length_c  6.3420(13)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1940.9(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.203
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.049
_refine_ls_wR_factor_obs  0.121
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  N1 0.16573(10) 0.75 0.9635(2) 0.0470(4) Uani d S 1 . N
  N2 0.23722(7) 0.69186(5) 0.6879(2) 0.0468(3) Uani d . 1 . N
  C1 0.19000(8) 0.69469(6) 0.8669(2) 0.0444(3) Uani d . 1 . C
  C2 0.25981(11) 0.75 0.6059(3) 0.0415(4) Uani d S 1 . C
  C3 0.16293(9) 0.63177(7) 0.9627(2) 0.0503(4) Uani d . 1 . C
  C4 0.17756(11) 0.57291(8) 0.8603(3) 0.0619(4) Uani d . 1 . C
  H4 0.2063(12) 0.5728(8) 0.727(3)  0.076(5) Uiso d . 1 . H
  C5 0.15234(13) 0.51424(9) 0.9511(3) 0.0742(5) Uani d . 1 . C
  H5 0.1618(13) 0.4743(10) 0.874(3)  0.089(6) Uiso d . 1 . H
  C6 0.11156(11) 0.51231(8) 1.1462(3) 0.0720(5) Uani d . 1 . C
  C7 0.09830(13) 0.57094(10) 1.2480(3) 0.0815(6) Uani d . 1 . C
  H7 0.0718(15) 0.5706(9) 1.385(3)  0.100(6) Uiso d . 1 . H
  C8 0.12304(12) 0.63045(9) 1.1604(3) 0.0703(5) Uani d . 1 . C
  H8 0.1098(14) 0.6720(11) 1.229(3)  0.088(6) Uiso d . 1 . H
  C9 0.31521(11) 0.75 0.4126(3) 0.0413(4) Uani d S 1 . C
  C10 0.34219(11) 0.69182(7) 0.3214(2) 0.0559(4) Uani d . 1 . C
  H10 0.3227(11) 0.6516(8) 0.379(3)  0.069(5) Uiso d . 1 . H
  C11 0.39649(12) 0.69238(8) 0.1458(3) 0.0629(4) Uani d . 1 . C
  H11 0.4162(13) 0.6521(9) 0.090(3)  0.091(6) Uiso d . 1 . H
  C12 0.42484(13) 0.75 0.0558(3) 0.0548(5) Uani d S 1 . C
  C13 0.08267(14) 0.44842(10) 1.2443(4) 0.1004(8) Uani d . 1 . C
  H13A 0.09721(14) 0.41288(10) 1.1512(4) 0.099(6) Uiso calc PR 0.50 . H
  H13B 0.01948(14) 0.44923(10) 1.2679(4) 0.099(6) Uiso calc PR 0.50 . H
  H13C 0.11293(14) 0.44246(10) 1.3763(4) 0.099(6) Uiso calc PR 0.50 . H
  H13D 0.05587(14) 0.45683(10) 1.3791(4) 0.099(6) Uiso calc PR 0.50 . H
  H13E 0.13360(14) 0.42049(10) 1.2624(4) 0.099(6) Uiso calc PR 0.50 . H
  H13F 0.04015(14) 0.42726(10) 1.1540(4) 0.099(6) Uiso calc PR 0.50 . H
  C14 0.4858(2) 0.75 -0.1340(4) 0.0804(8) Uani d S 1 . C
  H14A 0.4984(2) 0.7056 -0.1747(4) 0.089(7) Uiso calc PR 0.50 . H
  H14B 0.5404(2) 0.7720 -0.0992(4) 0.089(7) Uiso calc PR 0.50 . H
  H14C 0.4572(2) 0.7724 -0.2487(4) 0.089(7) Uiso calc PR 0.50 . 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 0.0451(8) 0.0533(9) 0.0425(9) 0.000 0.0048(7) 0.000
  N2 0.0519(6) 0.0445(6) 0.0439(6) -0.0010(5) 0.0072(5) 0.0027(4)
  C1 0.0412(6) 0.0500(7) 0.0420(7) 0.0003(5) -0.0003(5) 0.0023(6)
  C2 0.0438(9) 0.0416(9) 0.0391(9) 0.000 0.0001(7) 0.000
  C3 0.0450(7) 0.0551(8) 0.0509(8) -0.0004(6) 0.0050(6) 0.0103(6)
  C4 0.0683(9) 0.0519(8) 0.0654(10) 0.0020(7) 0.0176(8) 0.0113(7)
  C5 0.0787(11) 0.0531(10) 0.0908(13) 0.0045(8) 0.0229(10) 0.0155(9)
  C6 0.0578(9) 0.0664(10) 0.0917(12) 0.0047(7) 0.0156(9) 0.0343(9)
  C7 0.0843(12) 0.0877(13) 0.0726(12) -0.0015(10) 0.0308(10) 0.0271(10)
  C8 0.0804(11) 0.0677(11) 0.0627(10) -0.0036(9) 0.0228(9) 0.0091(8)
  C9 0.0439(9) 0.0428(9) 0.0373(9) 0.000 0.0017(7) 0.000
  C10 0.0703(9) 0.0437(8) 0.0536(9) -0.0011(7) 0.0139(7) -0.0021(6)
  C11 0.0723(10) 0.0585(9) 0.0579(9) 0.0068(7) 0.0156(8) -0.0119(7)
  C12 0.0470(10) 0.0753(14) 0.0421(10) 0.000 0.0053(8) 0.000
  C13 0.0854(13) 0.0797(13) 0.136(2) 0.0075(10) 0.0329(13) 0.0546(13)
  C14 0.0711(15) 0.113(2) 0.0574(14) 0.000 0.0217(12) 0.000
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 . 1.3343(15) ?
  N1 C1 7_575 1.3345(15) ?
  N2 C2 . 1.3382(13) ?
  N2 C1 . 1.340(2) ?
  C1 C3 . 1.477(2) ?
  C2 N2 7_575 1.3382(13) ?
  C2 C9 . 1.481(2) ?
  C3 C4 . 1.382(2) ?
  C3 C8 . 1.390(2) ?
  C4 C5 . 1.381(2) ?
  C4 H4 . 0.95(2) ?
  C5 C6 . 1.381(3) ?
  C5 H5 . 0.96(2) ?
  C6 C7 . 1.374(3) ?
  C6 C13 . 1.508(2) ?
  C7 C8 . 1.386(2) ?
  C7 H7 . 0.95(2) ?
  C8 H8 . 0.97(2) ?
  C9 C10 . 1.381(2) ?
  C9 C10 7_575 1.381(2) ?
  C10 C11 . 1.380(2) ?
  C10 H10 . 0.94(2) ?
  C11 C12 . 1.374(2) ?
  C11 H11 . 0.94(2) ?
  C12 C11 7_575 1.374(2) ?
  C12 C14 . 1.512(3) ?
  C13 H13A . 0.96 ?
  C13 H13B . 0.96 ?
  C13 H13C . 0.96 ?
  C13 H13D . 0.96 ?
  C13 H13E . 0.96 ?
  C13 H13F . 0.96 ?
  C14 H14A . 0.96 ?
  C14 H14B . 0.96 ?
  C14 H14C . 0.96 ?
_cod_database_code 2008394