Trend breaking substitution pattern of phenothiazine with acceptors as a rational design platform for blue emitters
Sunil Kumar; Meenu Singh; Jwo-Huei Jou; Subrata Ghosh; Journal of Materials Chemistry C 4 (2016) 6769–6777; doi:10.1039/C6TC01367H

data_7234895
_publ_section_title
;
 Trend breaking substitution pattern of phenothiazine with acceptors as a
 rational design platform for blue emitters
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              6769
_journal_page_last               6777
_journal_paper_doi               10.1039/C6TC01367H
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C41 H30 N3 O S'
_chemical_formula_sum            'C40 H27 N3 O S'
_chemical_formula_weight         597.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                67.749(5)
_cell_angle_beta                 85.414(4)
_cell_angle_gamma                78.057(5)
_cell_formula_units_Z            2
_cell_length_a                   10.1788(5)
_cell_length_b                   12.4494(7)
_cell_length_c                   12.8652(6)
_cell_measurement_reflns_used    4469
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      27.8570
_cell_measurement_theta_min      2.0410
_cell_volume                     1476.21(14)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
;
_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, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9987
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9911
_diffrn_measured_fraction_theta_max 0.9911
_diffrn_measurement_details
;
  1 omega  -55.00   68.00   1.0000   33.5000
omega____ theta____ kappa____ phi______ frames
    -       26.8824  -77.0000    0.0000 123

  2 omega  -56.00   68.00   1.0000   33.5000
omega____ theta____ kappa____ phi______ frames
    -       26.8824  -77.0000  120.0000 124

  3 omega  -54.00   69.00   1.0000   33.5000
omega____ theta____ kappa____ phi______ frames
    -       26.8824  -77.0000 -120.0000 123
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0327094000
_diffrn_orient_matrix_UB_12      0.0164589000
_diffrn_orient_matrix_UB_13      -0.0529474000
_diffrn_orient_matrix_UB_21      -0.0623981000
_diffrn_orient_matrix_UB_22      0.0310572000
_diffrn_orient_matrix_UB_23      -0.0266297000
_diffrn_orient_matrix_UB_31      0.0104753000
_diffrn_orient_matrix_UB_32      0.0519447000
_diffrn_orient_matrix_UB_33      0.0059915000
_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  0.0142
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8582
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         1.97
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33d (release 23-04-2014 CrysAlis171 .NET)
(compiled Apr 23 2014,17:37:27)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.1822
_exptl_crystal_size_mid          0.1441
_exptl_crystal_size_min          0.0934
_refine_diff_density_max         1.152
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         6383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0673P)^2^+2.5389P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1728
_refine_ls_wR_factor_ref         0.1810
_reflns_number_gt                5470
_reflns_number_total             6383
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-6769.cif
_cod_data_source_block           d_162_lt_mo
_cod_database_code               7234895