10-Mesityl-1,8-diphenylanthracene Dimer: Synthesis, Structure, and Properties.
Shirai, Atsumi; Sano, Hiroto; Nakamura, Yuki; Takashika, Masataka; Otani, Hiroyuki; Hasegawa, Masashi; Kato, Shin-Ichiro; Iyoda, Masahiko; The Journal of organic chemistry 83 (2018) 3857–3863; doi:10.1021/acs.joc.8b00200

data_4035485
_publ_section_title
;
 10-Mesityl-1,8-diphenylanthracene Dimer: Synthesis, Structure, and
 Properties.
;
_journal_issue                   7
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              3857
_journal_page_last               3863
_journal_paper_doi               10.1021/acs.joc.8b00200
_journal_volume                  83
_journal_year                    2018
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C82 H76 O3'
_chemical_formula_sum            'C82 H76 O3'
_chemical_formula_weight         1109.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.977(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   16.5890(10)
_cell_length_b                   9.0335(4)
_cell_length_c                   20.6981(10)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.02
_cell_volume                     3090.1(3)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.2'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15120
_diffrn_reflns_point_group_measured_fraction_full 0.901
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.464
_diffrn_reflns_theta_min         3.023
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            pale
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1184.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.14
_refine_ls_abs_structure_details
;
 No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     501
_refine_ls_number_reflns         6267
_refine_ls_number_restraints     170
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.037
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0735P)^2^+0.5618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1491
_reflns_Friedel_coverage         0.666
_reflns_Friedel_fraction_full    0.792
_reflns_Friedel_fraction_max     0.754
_reflns_number_gt                4092
_reflns_number_total             6267
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo8b00200_si_001.cif
_cod_data_source_block           XTN51224
_cod_original_cell_volume        3090.0(3)
_cod_database_code               4035485
_shelx_res_checksum              49470
_shelx_hkl_checksum              55606