"Impurity"-driven tunable organic room temperature phosphorescence <i>via</i> conformational regulation in multi host/guest systems.
Dutta, Arnab; Singh, Utkarsh; Pati, Swapan K.; Maitra, Uday; Chemical science 17 (2026) 5016–5028; doi:10.1039/d5sc08129g

data_1576856
_publ_section_title
;
 "Impurity"-driven tunable organic room temperature phosphorescence
 <i>via</i> conformational regulation in multi host/guest systems.
;
_journal_issue                   10
_journal_name_full               'Chemical science'
_journal_page_first              5016
_journal_page_last               5028
_journal_paper_doi               10.1039/d5sc08129g
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C13 H9 O'
_chemical_formula_sum            'C13 H9 O'
_chemical_formula_weight         181.20
_chemical_name_common            Diphenylbenzil
_chemical_name_systematic        1,2-di([1,1'-biphenyl]-4-yl)ethane-1,2-dione
_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-2019/1
_audit_update_record
;
2025-02-26 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.86(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.76(2)
_cell_length_b                   3.955(4)
_cell_length_c                   22.51(2)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      3.49
_cell_volume                     1791(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            24744
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.622
_diffrn_reflns_theta_min         3.489
_exptl_absorpt_coefficient_mu    0.084
_exptl_crystal_colour            'Pale green'
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2756
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0510
_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^)+(0.0509P)^2^+1.9165P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1230
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2527
_reflns_number_total             2756
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc08129g2.cif
_cod_data_source_block           ad52582cr_120K_0m_a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1576856
_shelx_shelxl_version_number     2019/1
_shelx_res_checksum              78541