How great is the stabilization of crowded polyphenylbiphenyls by London dispersion?
R A C Lima, Carlos F; Mague, Joel T.; Du, Yuchen; Pascal, Jr, Robert A; Santos, Luís M N B F; Physical chemistry chemical physics : PCCP 25 (2023) 13359–13375; doi:10.1039/d2cp05085d

data_7246760
_publ_section_title
;
 How great is the stabilization of crowded polyphenylbiphenyls by London
 dispersion?
;
_journal_issue                   19
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              13359
_journal_page_last               13375
_journal_paper_doi               10.1039/d2cp05085d
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C72 H50'
_chemical_formula_sum            'C72 H50'
_chemical_formula_weight         915.12
_chemical_name_systematic        Decaphenylbiphenyl
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_space_group_name_Hall           '-P 1'
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_audit_update_record
;
2022-09-15 deposited with the CCDC.	2023-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                93.926(1)
_cell_angle_beta                 104.887(1)
_cell_angle_gamma                91.282(1)
_cell_formula_units_Z            4
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_cell_length_b                   15.0090(5)
_cell_length_c                   24.0523(8)
_cell_measurement_reflns_used    9569
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.122
_cell_measurement_theta_min      2.367
_cell_volume                     5197.0(3)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2020)'
_computing_data_collection       '<i>APEX3</i> (Bruker, 2020)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2020)'
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'<i>SHELXL-2018/1</i> (Sheldrick, 2015<i>b</i>)'
_computing_structure_solution    '<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)'
_diffrn_ambient_temperature      150(2)
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_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 3 diffractometer'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_number            178108
_diffrn_reflns_point_group_measured_fraction_full 0.998
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_diffrn_reflns_theta_full        29.200
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_exptl_crystal_colour            colourless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1928
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.173
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_exptl_transmission_factor_min   0.904
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_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0510
_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^)+(0.0560P)^2^+0.7478P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1323
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16898
_reflns_number_total             28122
_reflns_threshold_expression     'I > 2\s(I)'
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'Adding full bibliography for 7246757--7246760.cif.'
_cod_database_code               7246760
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.988
_shelx_estimated_absorpt_t_max   0.990
_shelx_res_checksum              2631