Effect of Alkyl Chain Length on Charge Transport Property of Anthracene-Based Organic Semiconductors.
Zhang, Dongwei; Yokomori, So; Kameyama, Ryohei; Zhao, Changbin; Ueda, Akira; Zhang, Lei; Kumai, Reiji; Murakami, Youichi; Meng, Hong; Mori, Hatsumi; ACS applied materials & interfaces  (2020) –; doi:10.1021/acsami.0c16144

data_4518325
_publ_section_title
;
 Effect of Alkyl Chain Length on Charge Transport Property of
 Anthracene-Based Organic Semiconductors.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.0c16144
_journal_year                    2020
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C32 H30'
_chemical_formula_sum            'C32 H30'
_chemical_formula_weight         414.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 166.2416(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   24.9856(10)
_cell_length_b                   7.5306(3)
_cell_length_c                   24.9215(10)
_cell_measurement_reflns_used    5722
_cell_measurement_temperature    150
_cell_measurement_theta_max      45.27
_cell_measurement_theta_min      3.96
_cell_volume                     1115.21(10)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.807
_diffrn_measured_fraction_theta_max 0.709
_diffrn_measurement_device_type  'Rigaku IPDSC'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.99516
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.807
_diffrn_reflns_Laue_measured_fraction_max 0.709
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            5959
_diffrn_reflns_point_group_measured_fraction_full 0.644
_diffrn_reflns_point_group_measured_fraction_max 0.516
_diffrn_reflns_theta_full        36.662
_diffrn_reflns_theta_max         45.294
_diffrn_reflns_theta_min         3.960
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Film
_exptl_crystal_F_000             444.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.22
_refine_ls_abs_structure_details
;
 Flack x determined using 695 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -6.4(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3520
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1064P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1429
_reflns_Friedel_coverage         0.359
_reflns_Friedel_fraction_full    0.451
_reflns_Friedel_fraction_max     0.293
_reflns_number_gt                2776
_reflns_number_total             3520
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            am0c16144_si_002.cif
_cod_data_source_block           sample7_150K
_cod_database_code               4518325
_shelx_res_checksum              92280
_shelx_hkl_checksum              36575