Annulated oxazolium salts as anion-π + interaction-enabled solid-state room-temperature phosphorescent materials
Jagota, Shivankar; Rana, Samim Sohel; Barman, Chhotan; Choudhury, Joyanta; Chemical Communications  (2026) –; doi:10.1039/D5CC05870H

data_7135301
_publ_section_title
;
 Annulated oxazolium salts as anion-\p + interaction-enabled solid-state
 room-temperature phosphorescent materials
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D5CC05870H
_journal_year                    2026
_chemical_formula_moiety         'I, C36 H23 F3 N O'
_chemical_formula_sum            'C36 H23 F3 I N O'
_chemical_formula_weight         669.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-12-03
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-12-03 deposited with the CCDC.	2025-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.720(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9559(9)
_cell_length_b                   28.730(4)
_cell_length_c                   14.9096(19)
_cell_measurement_reflns_used    6012
_cell_measurement_temperature    140.00
_cell_measurement_theta_max      21.26
_cell_measurement_theta_min      2.82
_cell_volume                     2959.1(7)
_computing_cell_refinement       'SAINT V8.41 (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      140.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5528
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.516
_diffrn_reflns_theta_min         1.975
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.39
_diffrn_source_power             0.0695
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.131
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1301 before and 0.0770 after correction.
 
For component 2:
 wR2(int) was 0.1407 before and 0.0840 after correction.
 The Ratio of minimum to maximum transmission is 0.79.

Final HKLF 4 output contains 83224 reflections, Rint = 0.1046
 (24086 with I > 3sig(I), Rint = 0.0635)
;
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_preparation       DCM-ether
_exptl_crystal_recrystallization_method Diffusion
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5528
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0289P)^2^+3.4151P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0828
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4597
_reflns_number_total             5528
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc05870h2.cif
_cod_data_source_block           f1_a
_cod_database_code               7135301
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.905
_shelx_estimated_absorpt_t_min   0.805
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.5901(10)
 0.4099(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C32(H32), C31(H31), C21(H21), C2(H2), C20(H20), C29(H29), C35(H35), C34(H34),
 C6(H6), C26(H26), C3(H3), C25(H25), C27(H27), C19(H19), C28(H28), C17(H17),
 C33(H33), C11(H11), C18(H18), C15(H15), C14(H14), C12(H12), C13(H13)
;
_shelx_res_checksum              12253
_shelx_hkl_checksum              71442
_olex2_submission_special_instructions 'No special instructions were received'