Influence of heteroatoms on the charge mobility of anthracene derivatives
Lijia Yan; Yang Zhao; Hongtao Yu; Zhao Hu; Yaowu He; Aiyuan Li; Osamu Goto; Chaoyi Yan; Ting Chen; Runfeng Chen; Yueh-Lin Loo; Dmitrii F. Perepichka; Hong Meng; Wei Huang; Journal of Materials Chemistry C 4 (2016) 3517–3522; doi:10.1039/C6TC01088A

data_7234680
_publ_section_title
;
 Influence of heteroatoms on the charge mobility of anthracene derivatives
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3517
_journal_page_last               3522
_journal_paper_doi               10.1039/C6TC01088A
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C28 H22 O2'
_chemical_formula_weight         390.45
_chemical_melting_point          353
_chemical_name_systematic        BOPAnt
_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   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.4376(2)
_cell_length_b                   6.16290(10)
_cell_length_c                   42.296(3)
_cell_measurement_reflns_used    7773
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.00
_cell_measurement_theta_min      6.70
_cell_volume                     1938.73(15)
_computing_cell_refinement       'CrystalClear-SM Auto 2.0 r4'
_computing_data_collection       'CrystalClear-SM 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Auto 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku Saturn944+ CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            10195
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.008
_diffrn_reflns_theta_min         7.280
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       prism
_exptl_crystal_F_000             824
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.151
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1777
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0558P)^2^+0.2791P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1114
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1515
_reflns_number_total             1777
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2016-4-3517.cif
_cod_data_source_block           2
_cod_original_cell_volume        1938.71(15)
_cod_database_code               7234680
_shelx_estimated_absorpt_t_min   0.881
_shelx_estimated_absorpt_t_max   0.962
_shelxl_version_number           2014-3
_shelx_res_checksum              85739
_shelx_hkl_checksum              51329