The <i>m</i>-phenylene-bridged bis-oxazole 4,4',5,5'-tetraphenyl-2,2'-<i>m</i>-phenylenedi-1,3-oxazole and its bulkily substituted analogue 4,4',5,5'-tetrakis(4-<i>tert</i>-butylphenyl)-2,2'-<i>m</i>-phenylenedi-1,3-oxazole
Hübscher, Jörg; Felsmann, Marika; Seichter, Wilhelm; Weber, Edwin; Acta Crystallographica Section C 66 (2010) o623–o626; doi:10.1107/S0108270110045725

data_2017903
_publ_section_title
;
 The <i>m</i>-phenylene-bridged bis-oxazole
 4,4',5,5'-tetraphenyl-2,2'-<i>m</i>-phenylenedi-1,3-oxazole and its
 bulkily substituted analogue
 4,4',5,5'-tetrakis(4-<i>tert</i>-butylphenyl)-2,2'-<i>m</i>-phenylenedi-1,3-oxazole
;
_journal_coeditor_code           SU3052
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o623
_journal_page_last               o626
_journal_paper_doi               10.1107/S0108270110045725
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C36 H24 N2 O2'
_chemical_formula_moiety         'C36 H24 N2 O2'
_chemical_formula_sum            'C36 H24 N2 O2'
_chemical_formula_weight         516.57
_chemical_name_systematic
;
4,4',5,5'-tetraphenyl-2,2'-<i>m</i>-phenylenedi-1,3-oxazole
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.1523(2)
_cell_length_b                   20.0145(5)
_cell_length_c                   36.8669(8)
_cell_measurement_reflns_used    7424
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      30.84
_cell_measurement_theta_min      2.62
_cell_volume                     5277.5(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius Kappa APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            80848
_diffrn_reflns_theta_full        33.26
_diffrn_reflns_theta_max         33.26
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9864
_exptl_absorpt_correction_T_min  0.9622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.309
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         10121
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0522
_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^)+(0.0842P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1334
_refine_ls_wR_factor_ref         0.1556
_reflns_number_gt                5826
_reflns_number_total             10121
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su3052.cif
_cod_data_source_block           I
_cod_database_code               2017903
_cod_database_fobs_code          2017903