Terphenyl backbone-based donor-π-acceptor dyads: geometric isomer effects on intramolecular charge transfer.
Kim, Min-Ji; Ahn, Mina; Shim, Jun Ho; Wee, Kyung-Ryang; Physical chemistry chemical physics : PCCP 22 (2020) 3370–3378; doi:10.1039/c9cp06466d

data_7239832
_publ_section_title
;
 Terphenyl backbone-based donor-\p-acceptor dyads: geometric isomer
 effects on intramolecular charge transfer.
;
_journal_issue                   6
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              3370
_journal_page_last               3378
_journal_paper_doi               10.1039/c9cp06466d
_journal_volume                  22
_journal_year                    2020
_chemical_formula_moiety         'C43 H31 N3'
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_chemical_name_systematic
;
N,N-diphenyl-4"-(1-phenyl-1H-benzo[d]imidazole-2-yl)-[1,1':3',1"-terphenyl]-4-amine
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_audit_update_record
;
2019-11-27 deposited with the CCDC.	2020-01-10 downloaded from the CCDC.
;
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      223(2)
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_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'PHOTON 100 CMOS'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
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_diffrn_reflns_limit_k_min       -24
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         28.411
_diffrn_reflns_theta_min         1.984
_exptl_absorpt_coefficient_mu    0.073
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_description       Block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.0173(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
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_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0442P)^2^+1.4806P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1573
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8669
_reflns_number_total             15650
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cp06466d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7239832.cif.'
_cod_database_code               7239832
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.981
_shelx_estimated_absorpt_t_max   0.993
_shelx_res_checksum              72736