Bipolar Molecules with High Triplet Energies: Synthesis, Photophysical, and Structural Properties
Yonghao Zheng; Andrei S. Batsanov; Vygintas Jankus; Fernando B. Dias; Martin R. Bryce; Andrew P. Monkman; Journal of Organic Chemistry 76 (2011) 8300–8310; doi:10.1021/jo201488v

data_4026650
_publ_contact_author             'Andrei S.Batsanov'
_publ_contact_author_email       a.s.batsanov@durham.ac.uk
_publ_section_title
;
 Bipolar Molecules with High Triplet Energies: Synthesis, Photophysical,
 and Structural Properties
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8300
_journal_page_last               8310
_journal_paper_doi               10.1021/jo201488v
_journal_volume                  76
_journal_year                    2011
_chemical_formula_moiety         'C36 H37 N3 O'
_chemical_formula_sum            'C36 H37 N3 O'
_chemical_formula_weight         527.69
_chemical_melting_point          476.4(6)
_chemical_name_systematic
; 
2-{4-(9H-carbazol-9-yl)-3-methylphenyl}-5-(2,4,6-triisopropylphenyl)
-1,3,4-oxadiazole 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.331(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.1747(11)
_cell_length_b                   9.1474(6)
_cell_length_c                   17.9815(13)
_cell_measurement_reflns_used    2449
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      22.50
_cell_measurement_theta_min      2.28
_cell_volume                     2971.2(4)
_computing_cell_refinement       'SAINT version 7.46A (Bruker, 2007)'
_computing_data_collection       'SMART version 5.049 (Bruker, 1998)'
_computing_data_reduction        'SAINT version 7.46A (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL version 6.14 (Bruker, 2003)'
_computing_publication_material  'SHELXTL version 6.14 (Bruker, 2003)'
_computing_structure_refinement  'SHELXTL version 6.14 (Bruker, 2003)'
_computing_structure_solution    'SHELXTL version 6.14 (Bruker, 2003)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 6000 CCD area detector'
_diffrn_measurement_method       '\w scans'
_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  0.0893
_diffrn_reflns_av_sigmaI/netI    0.0846
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20234
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_description       needle
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.868
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         5223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.868
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0353P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                2938
_reflns_number_total             5223
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jo201488v_si_002_4.cif
_cod_data_source_block           5g
_cod_original_cell_volume        2971.2(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4026650