(<i>E</i>)-4,4'-Bis(1,3-benzoxazol-2-yl)stilbene at 150 and 375K
Fourati, M. Amine; Maris, Thierry; Bazuin, C. Géraldine; Prud'homme, Robert E.; Acta Crystallographica Section C 66 (2010) o11–o14; doi:10.1107/S0108270109050379

data_2017472
_publ_section_title
;
 (<i>E</i>)-4,4'-Bis(1,3-benzoxazol-2-yl)stilbene at 150 and 375K
;
_journal_coeditor_code           GD3316
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o11
_journal_page_last               o14
_journal_paper_doi               10.1107/S0108270109050379
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C28 H18 N2 O2'
_chemical_formula_moiety         'C28 H18 N2 O2'
_chemical_formula_sum            'C28 H18 N2 O2'
_chemical_formula_weight         414.44
_chemical_name_systematic
;
(<i>E</i>)-4,4'-Bis(1,3-benzoxazol-2-yl)stilbene
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 96.4280(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2449(4)
_cell_length_b                   6.0053(2)
_cell_length_c                   29.0699(11)
_cell_measurement_reflns_used    7849
_cell_measurement_temperature    150
_cell_measurement_theta_max      67.66
_cell_measurement_theta_min      3.06
_cell_volume                     1950.72(12)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and Material Studio (Accelrys, 2005)
;
_computing_publication_material
;
UdMX (Maris, 2004) and publCIF (Westrip, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            17375
_diffrn_reflns_theta_full        68.07
_diffrn_reflns_theta_max         68.07
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  0.9788
_exptl_absorpt_correction_T_min  0.8744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         1778
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0457P)^2^+1.0947P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0905
_reflns_number_gt                1606
_reflns_number_total             1778
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3316.cif
_cod_data_source_block           I_150K
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2017472
_cod_database_fobs_code          2017472