Thermal stability analysis of organic laser dye 4,4′-bis[(N-carbazole)styryl]-biphenyl
Wang, Xini; Zhang, Peng; Zheng, Ziyi; Bian, Guangling; Song, Ling; New Journal of Chemistry 49 (2025) 13709–13713; doi:10.1039/D5NJ01391G

data_7063915
_publ_section_title
;
 Thermal stability analysis of organic laser dye
 4,4&#x2032;-bis[(N-carbazole)styryl]-biphenyl
;
_journal_issue                   32
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13709
_journal_page_last               13713
_journal_paper_doi               10.1039/D5NJ01391G
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C38 H26 N2'
_chemical_formula_sum            'C38 H26 N2'
_chemical_formula_weight         510.61
_chemical_name_systematic        4,4'-bis[(N-carbazole)phenyl]ethene
_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_block_doi                 10.5517/ccdc.csd.cc2lz660
_audit_creation_date             2024-10-18
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-12-22 deposited with the CCDC.	2025-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.477(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.55950(10)
_cell_length_b                   34.5896(5)
_cell_length_c                   14.1757(2)
_cell_measurement_reflns_used    10601
_cell_measurement_temperature    273.00
_cell_measurement_theta_max      77.0020
_cell_measurement_theta_min      2.5340
_cell_volume                     2702.82(7)
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.00
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Cu K\a'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.964
_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    -22.00  67.00   0.50    0.17    --   49.86 -59.00-160.00  178
  2  \w     42.00  67.00   0.50    0.67    --  108.57 -61.00-150.00   50
  3  \w     42.00  71.00   0.50    0.67    --  108.57 -61.00 -30.00   58
  4  \w     37.00  66.00   0.50    0.67    --  108.57 -61.00  60.00   58
  5  \w     36.00  71.00   0.50    0.67    --  108.57 -61.00   0.00   70
  6  \w     36.00  61.00   0.50    0.67    --  108.57 -59.00-160.00   50
  7  \w     48.00  94.00   0.50    0.67    --  108.57 -95.00-180.00   92
  8  \w     41.00  86.00   0.50    0.67    --  108.57 -95.00  60.00   90
  9  \w    -42.00  23.00   0.50    0.17    --  -46.74  59.00 -20.00  130
 10  \w     63.00  88.00   0.50    0.17    --   49.86  59.00 -20.00   50
 11  \w    139.00 164.00   0.50    0.67    --  108.57  59.00 -20.00   50
 12  \w     75.00 118.00   0.50    0.17    --   49.86 125.00-150.00   86
 13  \w     75.00 120.00   0.50    0.17    --   49.86 125.00-180.00   90
 14  \w    -60.00 -34.00   0.50    0.67    -- -105.45  59.00 -20.00   52
 15  \w    -65.00 -38.00   0.50    0.67    -- -105.45  61.00 -30.00   54
 16  \w    -65.00 -32.00   0.50    0.67    -- -105.45  61.00  30.00   66
 17  \w   -100.00 -74.00   0.50    0.67    -- -105.45  77.00  60.00   52
 18  \w    -70.00 -32.00   0.50    0.67    -- -105.45  61.00 120.00   76
 19  \w   -103.00 -50.00   0.50    0.67    -- -105.45 125.00   0.00  106
 20  \w   -101.00 -46.00   0.50    0.17    --  -46.74 -59.00-160.00  110
 21  \w   -177.00-105.00   0.50    0.67    -- -105.45 -61.00 -60.00  144
 22  \w   -177.00 -96.00   0.50    0.67    -- -105.45 -61.00 -90.00  162
 23  \w   -175.00 -98.00   0.50    0.67    -- -105.45 -59.00-160.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0831670000
_diffrn_orient_matrix_UB_12      -0.0005114000
_diffrn_orient_matrix_UB_13      0.0995266000
_diffrn_orient_matrix_UB_21      -0.1908724000
_diffrn_orient_matrix_UB_22      -0.0309902000
_diffrn_orient_matrix_UB_23      -0.0337916000
_diffrn_orient_matrix_UB_31      0.1864140000
_diffrn_orient_matrix_UB_32      -0.0319729000
_diffrn_orient_matrix_UB_33      0.0311792000
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18002
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.962
_diffrn_reflns_theta_min         2.555
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5480
_refine_ls_number_restraints     867
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0561
_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^)+(0.0731P)^2^+0.7086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1530
_refine_ls_wR_factor_ref         0.1594
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4594
_reflns_number_total             5480
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj01391g2.cif
_cod_data_source_block           wxn-bsbcz-bai_auto
_cod_depositor_comments
'Adding full bibliography for 7063915--7063917.cif.'
_cod_database_code               7063915
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4.a Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00E(H00E), C00F(H00F), C00H(H00H), C00J(H00J), C00K(H00K),
 C00M(H00M), C00N(H00N), C9(H9), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
  C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013), C014(H014), C2(H2)
;
_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 1.402
_oxdiff_exptl_absorpt_empirical_full_min 0.517