Electrocatalytic oxidative Z/E isomerization of a stilbene favoured by the presence of an electroactive persistent radical.
Mayorga-Burrezo, Paula; Sporer, Christian; de Sousa, J. Alejandro; Capra, Nicola; Wurst, Klaus; Crivillers, Núria; Veciana, Jaume; Rovira, Concepció; Chemical communications (Cambridge, England) 56 (2020) 14211–14214; doi:10.1039/d0cc04973e

data_7127424
_publ_section_title
;
 Electrocatalytic oxidative Z/E isomerization of a stilbene favoured by
 the presence of an electroactive persistent radical.
;
_journal_issue                   91
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              14211
_journal_page_last               14214
_journal_paper_doi               10.1039/d0cc04973e
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C41 H36 Cl14 K N O6, 0.5 C H2 Cl2'
_chemical_formula_sum            'C41.5 H37 Cl15 K N O6'
_chemical_formula_weight         1216.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-03-27 deposited with the CCDC.	2020-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.788(6)
_cell_angle_beta                 105.517(7)
_cell_angle_gamma                113.557(7)
_cell_formula_units_Z            2
_cell_length_a                   11.6030(10)
_cell_length_b                   13.398(2)
_cell_length_c                   19.749(3)
_cell_measurement_reflns_used    109792
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      22.4
_cell_measurement_theta_min      1.0
_cell_volume                     2686.3(6)
_computing_data_collection       COLLECT
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- and omega-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11404
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        22.335
_diffrn_reflns_theta_max         22.335
_diffrn_reflns_theta_min         1.674
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       prism
_exptl_crystal_F_000             1230
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         6562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.1420
_refine_ls_R_factor_gt           0.0846
_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^)+(0.0349P)^2^+8.9656P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1685
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4182
_reflns_number_total             6562
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc04973e2.cif
_cod_data_source_block           crown
_cod_depositor_comments          'Adding full bibliography for 7127424.cif.'
_cod_original_formula_sum        'C41.50 H37 Cl15 K N O6'
_cod_database_code               7127424
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.842
_shelx_estimated_absorpt_t_max   0.949
_shelx_res_checksum              49160
_shelx_hkl_checksum              82894