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_7133772
_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 H62 Cl3 N2 S'
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_space_group_crystal_system      monoclinic
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_space_group_name_Hall           'C -2yc'
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_audit_update_record
;
2024-07-16 deposited with the CCDC.	2024-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   11.137(5)
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.998
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_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       20
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_diffrn_reflns_number            41125
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.621
_diffrn_reflns_theta_min         2.200
_exptl_absorpt_coefficient_mu    0.265
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_F_000             2084
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details
;
 Flack x determined using 3635 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.275
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         9517
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.275
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0615
_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^)+(0.1000P)^2^+0.4194P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1675
_refine_ls_wR_factor_ref         0.1728
_reflns_Friedel_coverage         0.986
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                8535
_reflns_number_total             9517
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03707c2.cif
_cod_data_source_block           mo_VKY1_1_0m_a_a
_cod_depositor_comments
'Adding full bibliography for 7133772--7133773.cif.'
_cod_original_cell_volume        5084(4)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7133772
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              4072
_shelx_hkl_checksum              35687