Through-space conjugation engineering in methylated tetraphenylethene derivatives.
Gao, Feng; Xu, Yanning; Ding, Zeyang; Liu, Hanwen; Wang, Haoran; Alam, Parvej; Qiu, Zijie; Tang, Ben Zhong; Chemical communications (Cambridge, England) 61 (2025) 18100–18103; doi:10.1039/d5cc04641f

data_7135073
_publ_section_title
;
 Through-space conjugation engineering in methylated tetraphenylethene
 derivatives.
;
_journal_issue                   92
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              18100
_journal_page_last               18103
_journal_paper_doi               10.1039/d5cc04641f
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C30 H28'
_chemical_formula_sum            'C30 H28'
_chemical_formula_weight         388.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-05-14
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_audit_update_record
;
2025-06-05 deposited with the CCDC.	2025-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.233(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.061(2)
_cell_length_b                   6.7745(12)
_cell_length_c                   13.079(2)
_cell_measurement_reflns_used    1787
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      47.94
_cell_measurement_theta_min      4.84
_cell_volume                     1157.0(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0965
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8659
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        66.586
_diffrn_reflns_theta_max         66.586
_diffrn_reflns_theta_min         3.380
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.469
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4545
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1447 before and 0.0832 after correction.
The Ratio of minimum to maximum transmission is 0.6037.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         2024
_refine_ls_number_restraints     365
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.2941
_refine_ls_R_factor_gt           0.2453
_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^)+(0.0100P)^2^+5.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4427
_refine_ls_wR_factor_ref         0.4583
_reflns_Friedel_coverage         0.000
_reflns_number_gt                935
_reflns_number_total             2024
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc04641f2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7135072--7135074.cif.'
_cod_database_code               7135073
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.963
_shelx_estimated_absorpt_t_min   0.946
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.654(13)
 0.346(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C00D-C005 = C00E-C007
 1.49 with sigma of 0.01
 C003_$1-C003
 1.33 with sigma of 0.01
 C003-C001 = C003-C002
 1.49 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C001 \\sim C004 \\sim C00C \\sim C00B \\sim C00A \\sim C007 \\sim C003 \\sim
C005 \\sim C006 \\sim C009 \\sim C1 \\sim C008 \\sim C002 \\sim C00D \\sim
C00E: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 3.8A
5.a Riding coordinates:
 C00D(H00D,H00E,H00F)
5.b Aromatic/amide H refined with riding coordinates:
 C004(H004), C00C(H00C), C00B(H00B), C00A(H00A), C006(H006), C009(H009),
 C1(H1), C008(H008)
5.c Fitted hexagon refined as free rotating group:
 C001(C004,C00C,C00B,C00A,C007), C005(C006,C009,C1,C008,C002)
5.d Idealised Me refined as rotating group:
 C00E(H00G,H00H,H00I)
;
_shelx_res_checksum              89092
_shelx_hkl_checksum              87533
_olex2_submission_special_instructions 'No special instructions were received'