Kinetically Blocked Stable 5,6:12,13-Dibenzozethrene: A Laterally π-Extended Zethrene with Enhanced Diradical Character.
Yadav, Priya; Das, Soumyajit; Phan, Hoa; Herng, Tun Seng; Ding, Jun; Wu, Jishan; Organic letters 18 (2016) 2886–2889; doi:10.1021/acs.orglett.6b01196

data_1543832
_publ_section_title
;
 Kinetically Blocked Stable 5,6:12,13-Dibenzozethrene: A Laterally
 \p-Extended Zethrene with Enhanced Diradical Character.
;
_journal_issue                   12
_journal_name_full               'Organic letters'
_journal_page_first              2886
_journal_page_last               2889
_journal_paper_doi               10.1021/acs.orglett.6b01196
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C31 H37 O Si'
_chemical_formula_sum            'C31 H37 O Si'
_chemical_formula_weight         453.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.726(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.1249(19)
_cell_length_b                   17.0168(9)
_cell_length_c                   8.3417(4)
_cell_measurement_reflns_used    934
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.589
_cell_measurement_theta_min      2.451
_cell_volume                     5117.1(5)
_computing_cell_refinement
'SHELXTL, Acta Cryst., Sect. A 2008, 64, 112-122.'
_computing_data_collection       'APEX3 v2015.5.2'
_computing_data_reduction        'Saint, APEX v2014.11.0.'
_computing_molecular_graphics    Ortep3
_computing_publication_material  'APEX3 v2015.5.2'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution
'SHELXT, Acta Cryst., Sect. A 2015, A71, 3-8.'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker AXS D8 Venture '
_diffrn_measurement_method       'profile data from \q/2\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10778
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        66.589
_diffrn_reflns_theta_max         66.589
_diffrn_reflns_theta_min         2.451
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_description       'prism frag'
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.167
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.145
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         4424
_refine_ls_number_restraints     166
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1215
_refine_ls_R_factor_gt           0.0962
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0143P)^2^+50.7936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2006
_refine_ls_wR_factor_ref         0.2142
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3348
_reflns_number_total             4424
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol6b01196_si_002.cif
_cod_data_source_block           g052
_cod_database_code               1543832
_shelx_estimated_absorpt_t_min   0.857
_shelx_estimated_absorpt_t_max   0.874
_shelx_res_checksum              66950
_shelx_hkl_checksum              77122