Synthesis and Characterization of a Two Stage, Nonlinear Photobase Generator.
Hayes, Colin O.; Bell, William K.; Cassidy, Benjamin R.; Willson, C. Grant; The Journal of organic chemistry 80 (2015) 7530–7535; doi:10.1021/acs.joc.5b01078

data_4031314
_publ_section_title
;
 Synthesis and Characterization of a Two Stage, Nonlinear Photobase
 Generator.
;
_journal_issue                   15
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              7530
_journal_page_last               7535
_journal_paper_doi               10.1021/acs.joc.5b01078
_journal_volume                  80
_journal_year                    2015
_chemical_formula_sum            'C16 H10 N2 O S'
_chemical_formula_weight         278.32
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.62
_cell_angle_beta                 92.49
_cell_angle_gamma                91.05
_cell_formula_units_Z            2
_cell_length_a                   6.840
_cell_length_b                   8.619
_cell_length_c                   11.394
_cell_measurement_temperature    153(2)
_cell_volume                     661.427
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3913
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.240
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             288
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0517P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1279
_reflns_number_gt                1990
_reflns_number_total             2930
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo5b01078_si_001.cif
_cod_data_source_block           shelxl
_cod_depositor_comments          'Adding full bibliography for 4031314.cif.'
_cod_original_cell_volume        661.4
_cod_database_code               4031314