Synthesis and Characterization of Electron-Deficient Asymmetrically Substituted Diarylindenotetracenes.
Purvis, Lafe J.; Gu, Xingxian; Ghosh, Soumen; Zhang, Zhuoran; Cramer, Christopher J.; Douglas, Christopher J.; The Journal of organic chemistry 83 (2018) 1828–1841; doi:10.1021/acs.joc.7b02756

data_4034987
_publ_section_title
;
 Synthesis and Characterization of Electron-Deficient Asymmetrically
 Substituted Diarylindenotetracenes.
;
_journal_issue                   4
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              1828
_journal_page_last               1841
_journal_paper_doi               10.1021/acs.joc.7b02756
_journal_volume                  83
_journal_year                    2018
_chemical_formula_moiety         C38H26
_chemical_formula_sum            'C38 H26'
_chemical_formula_weight         482.59
_chemical_melting_point          453.15
_chemical_name_common            DiMeMonoPhIndenotetracene
_chemical_name_systematic
2-methyl-10-phenyl-9-(p-tolyl)indeno[1,2,3-fg]tetracene
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.2443(4)
_cell_length_b                   21.6508(13)
_cell_length_c                   31.7616(19)
_cell_measurement_reflns_used    4401
_cell_measurement_temperature    296
_cell_measurement_theta_max      24.445
_cell_measurement_theta_min      2.227
_cell_volume                     4981.6(5)
_computing_cell_refinement       'Saint, Bruker'
_computing_data_collection       'APEXII, Bruker'
_computing_data_reduction        'Saint, Bruker'
_computing_molecular_graphics    'SHELXTL, BRUKER'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            50171
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.349
_diffrn_reflns_theta_min         1.282
_diffrn_source                   'normal-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.6938
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         5069
_refine_ls_number_restraints     198
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0516
_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^)+(0.0860P)^2^+1.4072P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1734
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3275
_reflns_number_total             5069
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo7b02756_si_002.cif
_cod_data_source_block           15078_0m_cmpd_8b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '180C' was changed to
'453.15' -- it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4034987
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.986
_shelx_estimated_absorpt_t_max   0.996
_shelx_res_checksum              70312
_shelx_hkl_checksum              46625