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_1577056
_publ_section_title
;
 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
_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                 91.357(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.5813(4)
_cell_length_b                   26.6373(16)
_cell_length_c                   24.8163(16)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      2.24
_cell_volume                     4349.3(5)
_computing_cell_refinement       'SAINT V8.40E (?, 2016)'
_computing_data_reduction        'SAINT V8.40E (?, 2016)'
_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_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1026
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            65769
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.108
_diffrn_reflns_theta_max         25.108
_diffrn_reflns_theta_min         2.244
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.252
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5639
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1259 before and 0.0796 after correction.
The Ratio of minimum to maximum transmission is 0.7567.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_description       plate
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.099
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     826
_refine_ls_number_reflns         7743
_refine_ls_number_restraints     2146
_refine_ls_restrained_S_all      2.382
_refine_ls_R_factor_all          0.1771
_refine_ls_R_factor_gt           0.1289
_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^)+(0.1069P)^2^+12.7925P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2935
_refine_ls_wR_factor_ref         0.3254
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4938
_reflns_number_total             7743
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5mh02406d2.cif
_cod_data_source_block           TETPTPHEN
_cod_database_code               1577056
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.976
_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
 C28-C27 \\sim C28A-C27A
 with sigma of 0.02
 C28-C35 \\sim C28A-C35A
 with sigma of 0.02
 C27-C26 \\sim C27A-C26A
 with sigma of 0.02
 C26-C25 \\sim C26A-C25A
 with sigma of 0.02
 C25-C36 \\sim C25A-C36A
 with sigma of 0.02
 C36-C35 \\sim C36A-C35A
 with sigma of 0.02
 C36-C37 \\sim C36A-C37A
 with sigma of 0.02
 C35-C34 \\sim C35A-C34A
 with sigma of 0.02
 C34-C29 \\sim C34A-C29A
 with sigma of 0.02
 C34-C33 \\sim C34A-C33A
 with sigma of 0.02
 C37-C38 \\sim C37A-C38A
 with sigma of 0.02
 C29-C30 \\sim C29A-C30A
 with sigma of 0.02
 C33-C32 \\sim C33A-C32A
 with sigma of 0.02
 C33-C38 \\sim C33A-C38A
 with sigma of 0.02
 C31-C30 \\sim C31A-C30A
 with sigma of 0.02
 C31-C32 \\sim C31A-C32A
 with sigma of 0.02
 C28-C26 \\sim C28A-C26A
 with sigma of 0.04
 C28-C36 \\sim C28A-C36A
 with sigma of 0.04
 C28-C34 \\sim C28A-C34A
 with sigma of 0.04
 C27-C25 \\sim C27A-C25A
 with sigma of 0.04
 C27-C35 \\sim C27A-C35A
 with sigma of 0.04
 C26-C36 \\sim C26A-C36A
 with sigma of 0.04
 C25-C35 \\sim C25A-C35A
 with sigma of 0.04
 C25-C37 \\sim C25A-C37A
 with sigma of 0.04
 C36-C34 \\sim C36A-C34A
 with sigma of 0.04
 C36-C38 \\sim C36A-C38A
 with sigma of 0.04
 C35-C37 \\sim C35A-C37A
 with sigma of 0.04
 C35-C29 \\sim C35A-C29A
 with sigma of 0.04
 C35-C33 \\sim C35A-C33A
 with sigma of 0.04
 C34-C30 \\sim C34A-C30A
 with sigma of 0.04
 C34-C32 \\sim C34A-C32A
 with sigma of 0.04
 C34-C38 \\sim C34A-C38A
 with sigma of 0.04
 C37-C33 \\sim C37A-C33A
 with sigma of 0.04
 C29-C33 \\sim C29A-C33A
 with sigma of 0.04
 C29-C31 \\sim C29A-C31A
 with sigma of 0.04
 C33-C31 \\sim C33A-C31A
 with sigma of 0.04
 C30-C32 \\sim C30A-C32A
 with sigma of 0.04
 C32-C38 \\sim C32A-C38A
 with sigma of 0.04
 P2-F13 \\sim P2-F13A
 with sigma of 0.02
 P2-F18 \\sim P2-F18A
 with sigma of 0.02
 P2-F16 \\sim P2-F16A
 with sigma of 0.02
 P2-F17 \\sim P2-F17A
 with sigma of 0.02
 P2-F15 \\sim P2-F15A
 with sigma of 0.02
 P2-F14 \\sim P2-F14A
 with sigma of 0.02
 F17A-F18A \\sim F17A-F16A \\sim F17A-F14A \\sim F17A-F13A \\sim F17-F18 \\sim
F17-F16 \\sim F17-F14 ~
 F17-F13 \\sim F15-F18 \\sim F15-F16 \\sim F15-F14 \\sim F15-F13 \\sim
F15A-F18A \\sim F15A-F16A \\sim F15A-
 F14A \\sim F15A-F13A \\sim F18A-F14A \\sim F18A-F13A \\sim F18-F14 \\sim
F18-F13 \\sim F16-F14 \\sim F16-
 F13 \\sim F16A-F14A \\sim F16A-F13A \\sim F14-F13 \\sim F14A-F13A
 with sigma of 0.04
 P2-F17A \\sim P2-F17 \\sim P2-F15 \\sim P2-F15A \\sim P2-F18A \\sim P2-F18
\\sim P2-F16 \\sim P2-F16A ~
 P2-F14 \\sim P2-F14A \\sim P2-F13A \\sim P2-F13
 with sigma of 0.02
 P3-F9 \\sim P3-F7A
 with sigma of 0.02
 P3-F7 \\sim P3-F10A
 with sigma of 0.02
 P3-F11 \\sim P3-F8A
 with sigma of 0.02
 P3-F8 \\sim P3-F12A
 with sigma of 0.02
 P3-F10 \\sim P3-F9A
 with sigma of 0.02
 P3-F12 \\sim P3-F11A
 with sigma of 0.02
 F10-F8 \\sim F10-F7 \\sim F10-F11 \\sim F10-F9 \\sim F12A-F9A \\sim F12A-F11A
\\sim F12A-F8A \\sim F12A-
 F7A \\sim F9A-F8A \\sim F9A-F10A \\sim F9A-F7A \\sim F8-F12 \\sim F8-F11 \\sim
F8-F9 \\sim F11A-F8A \\sim F11A-
 F10A \\sim F11A-F7A \\sim F12-F7 \\sim F12-F11 \\sim F12-F9 \\sim F7-F11 \\sim
F7-F9 \\sim F8A-F10A \\sim F8A-
 F7A \\sim F11-F9 \\sim F10A-F7A
 with sigma of 0.04
 P3-F10 \\sim P3-F12A \\sim P3-F9A \\sim P3-F8 \\sim P3-F11A \\sim P3-F12 \\sim
P3-F7 \\sim P3-F8A \\sim P3-
 F11 \\sim P3-F10A \\sim P3-F9 \\sim P3-F7A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim
C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C25A \\sim C26A
\\sim C27A \\sim C28A \\sim C29A \\sim C30A \\sim C31A \\sim C32A \\sim C33A
\\sim C34A \\sim C35A \\sim C36A \\sim C37A \\sim C38A: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 2A
P2 \\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
P3 \\sim F7 \\sim F7A \\sim F8 \\sim F8A \\sim F9 \\sim F9A \\sim F10 \\sim
F10A \\sim F11 \\sim F11A \\sim F12 \\sim F12A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C25, C26, C27, C28, C29, C30, C31, C32, C33, C34, C35, C36, C37, C38, C25A,
 C26A, C27A, C28A, C29A, C30A, C31A, C32A, C33A, C34A, C35A, C36A, C37A, C38A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P2, F13, F13A, F14, F14A, F15, F15A, F16, F16A, F17, F17A, F18, F18A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 P3, F7, F7A, F8, F8A, F9, F9A, F10, F10A, F11, F11A, F12, F12A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27A)=Sof(C28A)=
 Sof(H28A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=
 Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(C34A)=Sof(C35A)=Sof(C36A)=Sof(C37A)=
 Sof(H37A)=Sof(C38A)=Sof(H38A)=1-FVAR(1)
 Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28)=
 Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=
 Sof(C33)=Sof(C34)=Sof(C35)=Sof(C36)=Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38)=FVAR(1)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=Sof(F16A)=Sof(F17A)=Sof(F18A)=1-FVAR(2)
 Sof(F13)=Sof(F14)=Sof(F15)=Sof(F16)=Sof(F17)=Sof(F18)=FVAR(2)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=Sof(F10A)=Sof(F11A)=Sof(F12A)=1-FVAR(3)
 Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(F11)=Sof(F12)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C16(H16A,H16B), C23(H23A,H23B)
6.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),
  C29(H29), C30(H30), C31(H31), C32(H32), C37(H37), C38(H38), C25A(H25A),
 C26A(H26A), C27A(H27A), C28A(H28A), C29A(H29A), C30A(H30A), C31A(H31A),
 C32A(H32A), C37A(H37A), C38A(H38A)
6.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C17(H17A,H17B,H17C), C24(H24A,H24B,H24C)
;
_shelx_res_checksum              86998
_olex2_submission_special_instructions 'No special instructions were received'