An order of magnitude modulation of singlet fission rates in NDI cyclophanes by tuning inter-chromophoric electronic coupling.
Mohanty, Aisworika; Singh, Vijay Pal; Hussain, Ch Mudasar; Dey, Mandira; Ghosh, Debashree; Mukhopadhyay, Pritam; Dasgupta, Jyotishman; Chemical science 16 (2025) 21368–21378; doi:10.1039/d5sc05995j

data_1576052
_publ_section_title
;
 An order of magnitude modulation of singlet fission rates in NDI
 cyclophanes by tuning inter-chromophoric electronic coupling.
;
_journal_issue                   45
_journal_name_full               'Chemical science'
_journal_page_first              21368
_journal_page_last               21378
_journal_paper_doi               10.1039/d5sc05995j
_journal_volume                  16
_journal_year                    2025
_chemical_compound_source        synthesised
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_chemical_melting_point          'above 573 K'
_chemical_name_common            'ortho-meta dimer'
_chemical_name_systematic        'meta-meta macrocycle'
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_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2025-02-18 deposited with the CCDC.	2025-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                97.382(5)
_cell_angle_beta                 95.436(5)
_cell_angle_gamma                103.911(4)
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_cell_length_b                   12.0705(14)
_cell_length_c                   12.3241(14)
_cell_measurement_temperature    100(2)
_cell_volume                     1244.5(3)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
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_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
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_diffrn_reflns_theta_max         28.356
_diffrn_reflns_theta_min         2.235
_exptl_absorpt_coefficient_mu    0.129
_exptl_crystal_colour            'deep blue'
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_description       rectaangular
_exptl_crystal_F_000             550
_refine_diff_density_max         3.207
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.005(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   2.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6191
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_refine_ls_restrained_S_all      2.128
_refine_ls_R_factor_all          0.2580
_refine_ls_R_factor_gt           0.1955
_refine_ls_shift/su_max          0.945
_refine_ls_shift/su_mean         0.102
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5305
_refine_ls_wR_factor_ref         0.5732
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3530
_reflns_number_total             6191
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc05995j2.cif
_cod_data_source_block           PMVP72_LT_1_0m_a
_cod_depositor_comments
'Adding full bibliography for 1576051--1576052.cif.'
_cod_database_code               1576052
_shelx_shelxl_version_number     2019/1
_shelx_res_checksum              85272