Synthesis and properties of tetra-aryl azobispyrroles.
Sequeira, Steve O.; Diaz-Rodriguez, Roberto M; Atansi, Mmasinachi; Hilborn, James W.; Alkaş, Adil; Gapare, Rosinah Liandrah; Dearden, Madeleine; Sullivan, Em C.; Brown, Emily B.; Robertson, Katherine N.; Thompson, Alison; Organic & biomolecular chemistry 23 (2025) 7752–7758; doi:10.1039/d5ob01104c

data_7160680
_publ_section_title
;
 Synthesis and properties of tetra-aryl azobispyrroles.
;
_journal_issue                   34
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              7752
_journal_page_last               7758
_journal_paper_doi               10.1039/d5ob01104c
_journal_volume                  23
_journal_year                    2025
_chemical_formula_moiety         '2(C19 H18 N2), 0.78(H2 O), 0.22(C H4 O)'
_chemical_formula_sum            'C19.11 H19.22 N2 O0.5'
_chemical_formula_weight         284.92
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-05-09 deposited with the CCDC.	2025-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   32.517(8)
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_cell_length_c                   8.260(2)
_cell_measurement_reflns_used    6417
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.17
_cell_volume                     7564(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.405
_diffrn_reflns_theta_min         1.252
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker 2009'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_description       rod
_exptl_crystal_F_000             2734
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_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3086
_refine_ls_number_restraints     478
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0685
_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^)+20.5315P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1236
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2208
_reflns_number_total             3086
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ob01104c2.cif
_cod_data_source_block           RD018
_cod_depositor_comments
'Adding full bibliography for 7160678--7160681.cif.'
_cod_original_cell_volume        7564(4)
_cod_original_formula_sum        'C19.11 H19.22 N2 O0.50'
_cod_database_code               7160680
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.938
_shelx_estimated_absorpt_t_max   0.990
_shelx_res_checksum              99845