Phthalimide Compounds Containing a Trifluoromethylphenyl Group and Electron-Donating Aryl Groups: Color-Tuning and Enhancement of Triboluminescence.
Nishida, Jun-Ichi; Ohura, Hokuto; Kita, Yasuyuki; Hasegawa, Hiroyuki; Kawase, Takeshi; Takada, Noriyuki; Sato, Hiroyasu; Sei, Yoshihisa; Yamashita, Yoshiro; The Journal of organic chemistry 81 (2016) 433–441; doi:10.1021/acs.joc.5b02191

data_4031844
_publ_section_title
;
 Phthalimide Compounds Containing a Trifluoromethylphenyl Group and
 Electron-Donating Aryl Groups: Color-Tuning and Enhancement of
 Triboluminescence.
;
_journal_issue                   2
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              433
_journal_page_last               441
_journal_paper_doi               10.1021/acs.joc.5b02191
_journal_volume                  81
_journal_year                    2016
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C23 H12 F3 N O2 S2'
_chemical_formula_sum            'C23 H12 F3 N O2 S2'
_chemical_formula_weight         455.47
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      7
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.849(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   5.7685(3)
_cell_length_b                   7.7643(5)
_cell_length_c                   42.4758(18)
_cell_measurement_reflns_used    575
_cell_measurement_temperature    93
_cell_measurement_theta_max      71.58
_cell_measurement_theta_min      7.74
_cell_volume                     1901.43(18)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2013)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            12495
_diffrn_reflns_theta_full        68.20
_diffrn_reflns_theta_max         68.20
_diffrn_reflns_theta_min         4.17
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.006
_exptl_absorpt_correction_T_max  0.786
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             928.00
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.39
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  2186 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.029(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     614
_refine_ls_number_reflns         5611
_refine_ls_number_restraints     79
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0611P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1031
_reflns_number_gt                4314
_reflns_number_total             5611
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo5b02191_si_004.cif
_cod_data_source_block           compI2
_cod_original_cell_volume        1901.42(17)
_cod_database_code               4031844