Solid-state photoreactivity of 9-substituted acridizinium bromide salts
Stratford, Samuel A.; Arhangelskis, Mihails; Bučar, Dejan-Krešimir; Jones, William; CrystEngComm 16 (2014) 10830–; doi:10.1039/C4CE01622J

data_7218505
_publ_section_title
;
 Solid-state photoreactivity of 9-substituted acridizinium bromide salts
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              10830
_journal_paper_doi               10.1039/C4CE01622J
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         '(C17 H18  N1 +1) (Br -1) (H2O)'
_chemical_formula_structural     '(C17 H18  N1 +1) (Br -1) (H2O)'
_chemical_formula_sum            'C17 H20 Br N O'
_chemical_formula_weight         334.26
_chemical_name_common            '9-tert-butylacridizinium bromide monohydrate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.08801(59)
_cell_length_b                   12.04679(49)
_cell_length_c                   7.22980(19)
_cell_measurement_temperature    293
_cell_volume                     1575.39(9)
_computing_cell_refinement       'DICVOL 06 (Louer et al)'
_computing_data_collection       'Stoe Win XPOW 3.0.2.7'
_computing_structure_refinement  'TOPAS Academic (Coelho 2007)'
_computing_structure_solution    'TOPAS Academic (Coelho 2007) '
_diffrn_ambient_temperature      293
_diffrn_detector                 'Single photon counting'
_diffrn_detector_type            'DECTRIS MYTHEN 1K'
_diffrn_measurement_device_type  'Stoe StadiP'
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.5406
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30
_diffrn_source_target            Cu
_diffrn_source_voltage           40
_exptl_crystal_density_diffrn    1.4093
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688
_pd_char_colour                  yellow
_pd_meas_2theta_range_inc        0.015
_pd_meas_2theta_range_max        59.900
_pd_meas_2theta_range_min        2.134
_pd_meas_number_of_points        3861
_pd_meas_scan_method             cont
_pd_prep_temperature             293
_pd_proc_2theta_range_inc        0.0334
_pd_proc_2theta_range_max        59.940
_pd_proc_2theta_range_min        5
_pd_proc_ls_background_function  'Chebyshev polynomial'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.042
_pd_proc_ls_prof_wR_expected     0.021
_pd_proc_ls_prof_wR_factor       0.054
_pd_proc_wavelength              1.5406
_pd_spec_mounting                'borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   2.552
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    102
_refine_ls_number_parameters     36
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            0.021
_refine_ls_weighting_scheme      calc
_cod_data_source_file            c4ce01622j2.cif
_cod_data_source_block           added_by_encifer
_cod_depositor_comments
'Adding full bibliography for 7218498--7218505.cif.'
_cod_original_formula_sum        'C17 H20 Br1 N1 O1'
_cod_database_code               7218505