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_4035484
_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_formula_sum            'C38 H28 O'
_chemical_formula_weight         500.60
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 110.0379(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0828(4)
_cell_length_b                   31.5519(11)
_cell_length_c                   9.4547(5)
_cell_measurement_reflns_used    3245
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.452
_cell_measurement_theta_min      3.203
_cell_volume                     2825.8(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Rigaku MicroMax-007HF,VariMax-Mo and RAPID II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13913
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.452
_diffrn_reflns_theta_min         3.203
_exptl_absorpt_coefficient_mu    0.069
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_description       columnar
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3245
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0756
_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^)+(0.0635P)^2^+8.9309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2014
_refine_ls_wR_factor_ref         0.2341
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1944
_reflns_number_total             3245
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo8b00200_si_004.cif
_cod_data_source_block           SA01
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4035484
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.980
_shelx_estimated_absorpt_t_max   0.993
_shelx_res_checksum              82845
_shelx_hkl_checksum              7225