Tailoring helical ends of π-extended [6]heterohelicenes to control optical, and electrochemical features.
Kumar, Viksit; Dongre, Sangram D.; Venugopal, Geethu; Narayanan, Aswini; Babu, Sukumaran Santhosh; Chemical communications (Cambridge, England) 60 (2024) 11944–11947; doi:10.1039/d4cc03707c

data_7133773
_publ_section_title
;
 Tailoring helical ends of &#x3c0;-extended [6]heterohelicenes to control
 optical, and electrochemical features.
;
_journal_issue                   83
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11944
_journal_page_last               11947
_journal_paper_doi               10.1039/d4cc03707c
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C63 H59 Cl3 N2 Se'
_chemical_formula_weight         1029.43
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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
;
2024-07-16 deposited with the CCDC.	2024-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                62.846(3)
_cell_angle_beta                 76.886(3)
_cell_angle_gamma                76.976(3)
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_cell_length_b                   16.3603(15)
_cell_length_c                   16.3749(15)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.24
_cell_measurement_theta_min      2.39
_cell_volume                     2542.0(4)
_computing_cell_refinement       'Bruker SAINT'
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_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        24.594
_diffrn_reflns_theta_max         24.594
_diffrn_reflns_theta_min         1.910
_exptl_absorpt_coefficient_mu    0.940
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       needles
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details
;
 Flack x determined using 6637 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.022(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1273
_refine_ls_number_reflns         16749
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1424
_reflns_Friedel_coverage         0.989
_reflns_Friedel_fraction_full    0.976
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                14930
_reflns_number_total             16749
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03707c2.cif
_cod_data_source_block           mo_VIKSIT_12JUL_23_0ma_a
_cod_depositor_comments
'Adding full bibliography for 7133772--7133773.cif.'
_cod_database_code               7133773
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.834
_shelx_estimated_absorpt_t_max   0.920
_shelx_res_checksum              78642
_shelx_hkl_checksum              27097