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_7135302
_publ_section_title
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 Annulated oxazolium salts as anion-\p + interaction-enabled solid-state
 room-temperature phosphorescent materials
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_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D5CC05870H
_journal_year                    2026
_chemical_formula_moiety         'I, C36 H26 N O2, C2 H3 N'
_chemical_formula_sum            'C38 H29 I N2 O2'
_chemical_formula_weight         672.53
_chemical_name_systematic        JC_SJ_HI
_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
_audit_creation_date             2025-12-01
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-12-03 deposited with the CCDC.	2025-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.143(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.085(3)
_cell_length_b                   7.2681(8)
_cell_length_c                   15.308(3)
_cell_measurement_reflns_used    1062
_cell_measurement_temperature    125.00
_cell_measurement_theta_max      23.78
_cell_measurement_theta_min      2.89
_cell_volume                     1554.9(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      125.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            59135
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.592
_diffrn_reflns_theta_min         2.099
_exptl_absorpt_coefficient_mu    1.066
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1054 before and 0.0701 after correction.
The Ratio of minimum to maximum transmission is 0.9210.
The \l/2 correction factor is Not present.
;
_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    1.436
_exptl_crystal_description       needle
_exptl_crystal_F_000             680
_exptl_crystal_preparation       'MeCN ether'
_exptl_crystal_recrystallization_method 'Diffusion method'
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details
;
 Flack x determined using 2771 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.033(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         8699
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0293P)^2^+0.2504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0770
_reflns_Friedel_coverage         0.861
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                7103
_reflns_number_total             8699
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc05870h2.cif
_cod_data_source_block           final1_a
_cod_database_code               7135302
_shelx_shelxl_version_number     2019/3
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C34(H34), C16(H16), C3(H3), C2(H2), C1(H1), C4(H4), C37(H37),
 C36(H36), C26(H26), C29(H29), C23(H23), C15(H15), C31(H31), C25(H25), C24(H24),
  C27(H27), C30(H30), C14(H14), C32(H32), C17(H17), C33(H33), C5(H5)
1.b Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C42(H42A,H42B,H42C)
;
_shelx_res_checksum              68408
_shelx_hkl_checksum              31924
_olex2_submission_special_instructions 'No special instructions were received'