Arylazoindazole Photoswitches: Facile Synthesis and Functionalization via SNAr Substitution.
Travieso-Puente, Raquel; Budzak, Simon; Chen, Juan; Stacko, Peter; Jastrzebski, Johann T. B. H.; Jacquemin, Denis; Otten, Edwin; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.6b12585

data_4125549
_publ_section_title
;
 Arylazoindazole Photoswitches: Facile Synthesis and Functionalization via
 SNAr Substitution.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.6b12585
_journal_year                    2017
_chemical_formula_sum            'C25 H19 F4 N4'
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_space_group_name_Hall           '-P 2ybc'
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_symmetry_space_group_name_Hall  '-P 2ybc'
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_cell_measurement_temperature    100(2)
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_cell_volume                     2167.6(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0994
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_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
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_diffrn_reflns_limit_h_min       -8
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_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_point_group_measured_fraction_full 0.993
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_diffrn_reflns_theta_max         74.722
_diffrn_reflns_theta_min         6.343
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       needle
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.246
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_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0353P)^2^+1.1040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1059
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_reflns_number_gt                3725
_reflns_number_total             4404
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b12585_si_001.cif
_cod_data_source_block           cu_molan416_0m_a
_cod_database_code               4125549
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