1,5-Disila-<i>s</i>-indacene-based emitters: a molecular design towards efficient blue OLEDs.
Feng, Jianbin; Samedov, Kerim; Lu, Yanfei; Chen, Dongcheng; Cai, Yuanjing; Chemical communications (Cambridge, England) 61 (2025) 5491–5494; doi:10.1039/d5cc00630a

data_7134323
_publ_section_title
;
 1,5-Disila-<i>s</i>-indacene-based emitters: a molecular design towards
 efficient blue OLEDs.
;
_journal_issue                   29
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5491
_journal_page_last               5494
_journal_paper_doi               10.1039/d5cc00630a
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         '2(C14 H12 F3 Si)'
_chemical_formula_sum            'C28 H24 F6 Si2'
_chemical_formula_weight         530.65
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-09-14
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_audit_update_record
;
2021-10-10 deposited with the CCDC.	2025-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.579(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.6747(5)
_cell_length_b                   15.1646(10)
_cell_length_c                   10.2043(6)
_cell_measurement_reflns_used    1241
_cell_measurement_temperature    114.55(10)
_cell_measurement_theta_max      25.6980
_cell_measurement_theta_min      3.7620
_cell_volume                     1304.84(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      114.55(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9967
_diffrn_measured_fraction_theta_max 0.8263
_diffrn_measurement_details
;
  1 omega    5.00   81.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852   57.0000   90.0000 76

  2 omega   36.00   86.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  178.0000  -30.0000 50

  3 omega   46.00   73.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       16.0852  178.0000  120.0000 27

  4 omega  -67.00   -3.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.8508  -37.0000  120.0000 64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0472348000
_diffrn_orient_matrix_UB_12      -0.0057927000
_diffrn_orient_matrix_UB_13      0.0474771000
_diffrn_orient_matrix_UB_21      0.0356511000
_diffrn_orient_matrix_UB_22      -0.0417287000
_diffrn_orient_matrix_UB_23      0.0179531000
_diffrn_orient_matrix_UB_31      0.0598007000
_diffrn_orient_matrix_UB_32      0.0203047000
_diffrn_orient_matrix_UB_33      0.0503519000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5530
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.38
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            less
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             548
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2511
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+0.5288P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1253
_reflns_number_gt                1872
_reflns_number_total             2511
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d5cc00630a2.cif
_cod_data_source_block           exp_7432
_cod_depositor_comments
'Adding full bibliography for 7134323--7134324.cif.'
_cod_original_cell_volume        1304.83(13)
_cod_database_code               7134323
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07