Novel pyrazolyazoindole derivatives as photoswitches: design, synthesis, and photoswitching behavior research combined with theoretical methods
Hu, Haoran; Jiang, Bitao; Zhang, Bo; Wang, Rong; Zhang, Chong; Sun, Chengguo; Hu, Bingcheng; New Journal of Chemistry 46 (2022) 18316–18325; doi:10.1039/D2NJ03526J

data_7061801
_publ_section_title
;
 Novel pyrazolyazoindole derivatives as photoswitches: design, synthesis,
 and photoswitching behavior research combined with theoretical methods
;
_journal_issue                   38
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18316
_journal_page_last               18325
_journal_paper_doi               10.1039/D2NJ03526J
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C21 H21 N5'
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Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
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_audit_update_record
;
2022-07-08 deposited with the CCDC.	2022-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                67.826(2)
_cell_angle_beta                 83.410(2)
_cell_angle_gamma                88.031(2)
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_cell_length_c                   14.8982(9)
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_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
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_diffrn_measurement_device_type  'Bruker D8 VENTURE'
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_diffrn_reflns_av_R_equivalents  0.0703
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1077 before and 0.0725 after correction.
The Ratio of minimum to maximum transmission is 0.9175.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       block
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0523P)^2^+0.3041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                2623
_reflns_number_total             4149
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7061799--7061801.cif.'
_cod_database_code               7061801
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.991
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_olex2_refinement_description
;
;
_shelx_res_checksum              13800
_olex2_submission_special_instructions 'No special instructions were received'