Homoconjugation in triptycenes: an inquiry through photochromism
Jana, Kanyashree; Moorthy, Jarugu Narasimha; New Journal of Chemistry 46 (2022) 1416–1422; doi:10.1039/D1NJ04634A

data_7061164
_publ_section_title
;
 Homoconjugation in triptycenes: an inquiry through photochromism
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1416
_journal_page_last               1422
_journal_paper_doi               10.1039/D1NJ04634A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C35 H24 O'
_chemical_formula_sum            'C35 H24 O'
_chemical_formula_weight         460.54
_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             2019-12-12
_audit_creation_method
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Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-01-23 deposited with the CCDC.	2021-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.093(13)
_cell_angle_gamma                90
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_cell_length_a                   8.858(4)
_cell_length_b                   14.662(6)
_cell_length_c                   18.902(8)
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
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_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
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_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1648
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_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17484
_diffrn_reflns_point_group_measured_fraction_full 0.993
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_diffrn_source                   'microfocus sealed X-ray tube'
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_exptl_crystal_description       block
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1155P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1756
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                1967
_reflns_number_total             4237
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj04634a2.cif
_cod_data_source_block           Trip-chrom
_cod_depositor_comments          'Adding full bibliography for 7061164.cif.'
_cod_original_cell_volume        2400.6(17)
_cod_database_code               7061164
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.985
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15), C8(H8)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C6(H6), C32(H32), C20(H20), C13(H13), C3(H3), C4(H4), C22(H22),
 C36(H36), C35(H35), C23(H23), C30(H30), C34(H34), C27(H27), C33(H33), C29(H29),
  C10(H10), C26(H26), C28(H28), C21(H21), C11(H11), C12(H12)
;
_shelx_res_checksum              13914
_olex2_submission_special_instructions 'No special instructions were received'