Photo-and thermoresponsive N-salicylideneaniline derivatives: solid-state studies and structural aspects
Hulushe, Siya T.; Malan, Frederick P.; Hosten, Eric C.; Lobb, Kevin A.; Khanye, Setshaba D.; Watkins, Gareth M.; New Journal of Chemistry 46 (2022) 20940–20950; doi:10.1039/D1NJ03056F

data_7062196
_publ_section_title
;
 Photo-and thermoresponsive N-salicylideneaniline derivatives: solid-state
 studies and structural aspects
;
_journal_issue                   43
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20940
_journal_page_last               20950
_journal_paper_doi               10.1039/D1NJ03056F
_journal_volume                  46
_journal_year                    2022
_chemical_compound_source        Synthesized
_chemical_formula_moiety         'C13 H9 Br N2 O3'
_chemical_formula_sum            'C13 H9 Br N2 O3'
_chemical_formula_weight         321.13
_chemical_melting_point          471
_chemical_name_common
2-((E)-(2-bromophenyliminio)methyl)-4-nitrophenolate
_chemical_name_systematic
2-((E)-(2-bromophenyliminio)methyl)-4-nitrophenolate
_chemical_properties_physical    'thermochromic, photochromic'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_creation_date             2021-03-10
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;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2021-03-25 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
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_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   14.055(2)
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_cell_measurement_temperature    296(2)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
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_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_theta_full        28.3681
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_diffrn_reflns_theta_min         2.28
_diffrn_source                   'sealed X-ray tube'
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_exptl_absorpt_correction_type   numerical
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_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_diffrn    1.7290
_exptl_crystal_description       'irregular '
_exptl_crystal_F_000             639.2017
_exptl_crystal_recrystallization_method 'Ethyl acetate/methanol mixture'
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0137
_refine_ls_R_factor_all          0.0541
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_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0427P)^2^+0.3815P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
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_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              15
_reflns_limit_k_min              0
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_reflns_limit_l_min              0
_reflns_number_gt                2167
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_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1nj03056f2.cif
_cod_data_source_block           ja234f
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7062196
_shelx_estimated_absorpt_t_min   0.269
_shelx_estimated_absorpt_t_max   0.525