(<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_2017473
_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                 95.073(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3459(5)
_cell_length_b                   6.0578(3)
_cell_length_c                   29.6234(15)
_cell_measurement_reflns_used    4605
_cell_measurement_temperature    375
_cell_measurement_theta_max      68.45
_cell_measurement_theta_min      3.00
_cell_volume                     2028.08(17)
_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      375
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker SMART 6000'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Montel 200 optics'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            13180
_diffrn_reflns_theta_full        72.63
_diffrn_reflns_theta_max         72.63
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  0.9662
_exptl_absorpt_correction_T_min  0.8245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         12519
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0676P)^2^+1.1894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1683
_refine_ls_wR_factor_ref         0.1763
_reflns_number_gt                9599
_reflns_number_total             12519
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3316.cif
_cod_data_source_block           I_375K
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2017473
_cod_database_fobs_code          2017473