Synthesis and Properties of a Novel Photochromic Compound with Modulated Fluorescence in the Solid State
Lang Liu; Xiangyun Xie; Dianzeng Jia; Jixi Guo; Xiaolin Xie; Journal of Organic Chemistry 75 (2010) 4742–4747; doi:10.1021/jo100372z

data_4025528
_publ_section_title
;
 Synthesis and Properties of a Novel Photochromic Compound with Modulated
 Fluorescence in the Solid State
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4742
_journal_page_last               4747
_journal_paper_doi               10.1021/jo100372z
_journal_volume                  75
_journal_year                    2010
_chemical_formula_sum            'C24 H20 Br N5 O2'
_chemical_formula_weight         490.36
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.590(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.3660(15)
_cell_length_b                   14.7671(13)
_cell_length_c                   19.0611(19)
_cell_measurement_temperature    153(2)
_cell_volume                     4276.7(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1107
_diffrn_reflns_av_sigmaI/netI    0.0953
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17102
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    1.955
_exptl_absorpt_correction_T_max  0.7322
_exptl_absorpt_correction_T_min  0.6512
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.033
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       0.0036(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         3974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0717
_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^)+(0.1224P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1802
_refine_ls_wR_factor_ref         0.2133
_reflns_number_gt                2567
_reflns_number_total             3974
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo100372z_si_003.cif
_cod_data_source_block           g0468
_cod_database_code               4025528