Unipolar 1-phenylimidazo[1,5-a]pyridine: a new class of ultra-bright sky-blue emitters for solution-processed organic light emitting diodes
Girase, Jaipal Devesing; Kajjam, Aravind Babu; Dubey, Deepak Kumar; Kesavan, Kiran Kishore; Jou, Jwo-Huei; Vaidyanathan, Sivakumar; New Journal of Chemistry 46 (2022) 16717–16729; doi:10.1039/D2NJ01938H

data_7061680
_publ_section_title
;
 Unipolar 1-phenylimidazo[1,5-a]pyridine: a new class of ultra-bright
 sky-blue emitters for solution-processed organic light emitting diodes
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16717
_journal_page_last               16729
_journal_paper_doi               10.1039/D2NJ01938H
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C29 H18 N2'
_chemical_formula_sum            'C29 H18 N2'
_chemical_formula_weight         394.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-10-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-10-08 deposited with the CCDC.	2022-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.944(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8196(9)
_cell_length_b                   9.2131(4)
_cell_length_c                   13.9884(7)
_cell_measurement_reflns_used    6620
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.6270
_cell_measurement_theta_min      2.5570
_cell_volume                     1996.16(19)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     73.00  99.00   0.50   25.13    --   10.00  11.00  30.00   52
  2  \w     52.00  78.00   0.50   25.13    --  -10.20  11.00  30.00   52
  3  \w    -58.00  -9.00   0.50   25.13    --  -10.20  11.00  30.00   98
  4  \w     -9.00  99.00   0.50   25.13    --   10.00  77.00  60.00  216
  5  \w    -16.00  99.00   0.50   25.13    --   10.00  82.00 150.00  230
  6  \w    -20.00  95.00   0.50   25.13    --   10.00  57.00 150.00  230
  7  \w     -5.00  20.00   0.50   25.13    --   10.00 -11.00-143.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0424872000
_diffrn_orient_matrix_UB_12      0.0063793000
_diffrn_orient_matrix_UB_13      -0.0014486000
_diffrn_orient_matrix_UB_21      -0.0170361000
_diffrn_orient_matrix_UB_22      -0.0093997000
_diffrn_orient_matrix_UB_23      -0.0546159000
_diffrn_orient_matrix_UB_31      -0.0014654000
_diffrn_orient_matrix_UB_32      -0.0761672000
_diffrn_orient_matrix_UB_33      0.0066417000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15918
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.130
_diffrn_reflns_theta_min         2.572
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.11049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_F_000             824
_exptl_crystal_preparation       Luminescent
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0680
_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^)+(0.0970P)^2^+0.6963P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1922
_refine_ls_wR_factor_ref         0.2218
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2381
_reflns_number_total             4131
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj01938h2.cif
_cod_data_source_block           vsjgimpy5_260821
_cod_depositor_comments
'Adding full bibliography for 7061679--7061680.cif.'
_cod_database_code               7061680
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C29 H18 N2'
_reflns_odcompleteness_completeness 98.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00D(H00D), C00F(H00F), C00G(H00G), C00I(H00I), C00J(H00J),
 C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V)
;
_shelx_res_checksum              41285
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 6.453
_oxdiff_exptl_absorpt_empirical_full_min 0.341