One System, Three Functions: An Electroactive Reconfigurable Organic Receptor for Adaptive Binding, Information Encoding, and Metal-Free Oxidation
Das, Rajorshi; Seethapathy, Logeshwari; M, Rohith; Hazra, Chinmoy Kumar; Samanta, Jayanta; Pramanik, Susnata; Materials Horizons  (2026) –; doi:10.1039/D5MH02406D

data_1577055
_publ_section_title
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 One System, Three Functions: An Electroactive Reconfigurable Organic
 Receptor for Adaptive Binding, Information Encoding, and Metal-Free
 Oxidation
;
_journal_name_full               'Materials Horizons'
_journal_paper_doi               10.1039/D5MH02406D
_journal_year                    2026
_chemical_formula_moiety         'C24 H27 N6, C14 H10, 3(F6 P)'
_chemical_formula_sum            'C38 H37 F18 N6 P3'
_chemical_formula_weight         1012.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-07-27
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-07-27 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.995(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.650(6)
_cell_length_b                   24.299(9)
_cell_length_c                   13.101(4)
_cell_measurement_reflns_used    675
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      22.36
_cell_measurement_theta_min      2.20
_cell_volume                     4354(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            48675
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.845
_diffrn_reflns_theta_min         1.979
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_T_max  0.728
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear brownish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       block
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         9069
_refine_ls_number_restraints     327
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.1334
_refine_ls_R_factor_gt           0.0854
_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^)+(0.0939P)^2^+5.4718P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2053
_refine_ls_wR_factor_ref         0.2363
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5596
_reflns_number_total             9069
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5mh02406d2.cif
_cod_data_source_block           tetant_a
_cod_database_code               1577055
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.978
_shelx_estimated_absorpt_t_min   0.926
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P3-F17 \\sim P3-F18A
 with sigma of 0.02
 F17-F17A \\sim F18A-F17A
 with sigma of 0.02
 F18A-F16 \\sim F18A-F13A \\sim F18A-F15 \\sim F18A-F14A \\sim F16-F13A \\sim
F16-F15 \\sim F16-F14A ~
 F16A-F17A \\sim F16A-F13 \\sim F15A-F18 \\sim F14-F17 \\sim F14-F17A \\sim
F14-F13 \\sim F17-F17A ~
 F17-F13 \\sim F15-F14A \\sim F17A-F13
 with sigma of 0.04
 P3-F18A \\sim P3-F16 \\sim P3-F13A \\sim P3-F16A \\sim P3-F15A \\sim P3-F14
\\sim P3-F17 \\sim P3-F18 ~
 P3-F15 \\sim P3-F14A \\sim P3-F17A \\sim P3-F13
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
P3 \\sim F13 \\sim F13A \\sim F14 \\sim F14A \\sim F15 \\sim F15A \\sim F16
\\sim F16A \\sim F17 \\sim F17A \\sim F18 \\sim F18A: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(P3) \\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(F18)
\\sim Ueq, Uanis(F16) \\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F14A) \\sim Ueq,
Uanis(F16A) \\sim Ueq, Uanis(F17A) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F13A)
\\sim Ueq, Uanis(F15A) \\sim Ueq, Uanis(F18A) \\sim Ueq: with sigma of 0.04 and
sigma for terminal atoms of 0.04
4. Others
 Sof(F13A)=Sof(F14A)=Sof(F15A)=Sof(F16A)=Sof(F17A)=Sof(F18A)=1-FVAR(1)
 Sof(F13)=Sof(F14)=Sof(F15)=Sof(F16)=Sof(F17)=Sof(F18)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C16(H16A,H16B), C23(H23A,H23B)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15),
 C19(H19), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C27(H27), C28(H28),
  C32(H32), C33(H33), C34(H34), C35(H35), C37(H37), C38(H38)
5.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C17(H17A,H17B,H17C), C24(H24A,H24B,H24C)
;
_shelx_res_checksum              23529
_olex2_submission_special_instructions 'No special instructions were received'