#------------------------------------------------------------------------------
#$Date: 2025-08-22 23:12:46 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301866 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/47/7234775.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7234775
loop_
_publ_author_name
'Zhiju Zhao'
'Taixin Chen'
'Shuting Jiang'
'Zhengping Liu'
'Decai Fang'
'Yong Qiang Dong'
_publ_section_title
;
 The construction of a multicolored mechanochromic luminogen with high
 contrast through the combination of a large conjugation core and
 peripheral phenyl rings
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4800
_journal_page_last               4804
_journal_paper_doi               10.1039/C6TC00972G
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C32 H22 O'
_chemical_formula_sum            'C32 H22 O'
_chemical_formula_weight         422.49
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                99.023(6)
_cell_angle_beta                 96.445(6)
_cell_angle_gamma                95.404(7)
_cell_formula_units_Z            2
_cell_length_a                   5.9071(5)
_cell_length_b                   8.9508(8)
_cell_length_c                   20.8754(13)
_cell_measurement_reflns_used    2441
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3780
_cell_measurement_theta_min      3.7490
_cell_volume                     1076.15(15)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41k (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.3127
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7071
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         3.304
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
Olex2 1.2 
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103) 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_description       needle
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0493
_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/[σ²(Fo²)+(0.0386P)²+0.3984P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1181
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2843
_reflns_number_total             3876
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            J-Mater-Chem-C-2016-4-4800.cif
_cod_data_source_block           160115a
_cod_original_cell_volume        1076.17(15)
_cod_database_code               7234775
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.970
_shelx_estimated_absorpt_t_max   0.995
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3582(3) 0.5745(3) 0.08262(9) 0.0180(5) Uani 1 1 d . . . . .
C2 C 0.2904(4) 0.6507(3) 0.03184(10) 0.0209(5) Uani 1 1 d . . . . .
H2 H 0.1400 0.6285 0.0088 0.025 Uiso 1 1 calc R U . . .
C3 C 0.4461(4) 0.7596(3) 0.01549(10) 0.0210(5) Uani 1 1 d . . . . .
H3 H 0.4022 0.8135 -0.0188 0.025 Uiso 1 1 calc R U . . .
C4 C 0.6655(4) 0.7900(3) 0.04909(10) 0.0219(5) Uani 1 1 d . . . . .
H4 H 0.7728 0.8631 0.0371 0.026 Uiso 1 1 calc R U . . .
C5 C 0.7296(3) 0.7145(3) 0.10009(9) 0.0188(5) Uani 1 1 d . . . . .
H5 H 0.8815 0.7353 0.1223 0.023 Uiso 1 1 calc R U . . .
C6 C 0.5741(3) 0.6079(2) 0.11943(9) 0.0167(5) Uani 1 1 d . . . . .
C7 C 0.6188(3) 0.5222(3) 0.17405(9) 0.0158(5) Uani 1 1 d . . . . .
C8 C 0.5077(3) 0.3631(3) 0.15577(9) 0.0171(5) Uani 1 1 d . . . . .
C9 C 0.6031(4) 0.2343(3) 0.17209(9) 0.0192(5) Uani 1 1 d . . . . .
H9 H 0.7523 0.2455 0.1958 0.023 Uiso 1 1 calc R U . . .
C10 C 0.4819(4) 0.0914(3) 0.15401(10) 0.0238(5) Uani 1 1 d . . . . .
H10 H 0.5499 0.0046 0.1643 0.029 Uiso 1 1 calc R U . . .
C11 C 0.2606(4) 0.0738(3) 0.12076(10) 0.0260(5) Uani 1 1 d . . . . .
H11 H 0.1752 -0.0241 0.1104 0.031 Uiso 1 1 calc R U . . .
C12 C 0.1648(4) 0.1993(3) 0.10271(10) 0.0224(5) Uani 1 1 d . . . . .
H12 H 0.0141 0.1882 0.0799 0.027 Uiso 1 1 calc R U . . .
C13 C 0.2924(3) 0.3405(3) 0.11858(9) 0.0187(5) Uani 1 1 d . . . . .
C14 C 0.7207(3) 0.5829(2) 0.23513(9) 0.0154(5) Uani 1 1 d . . . . .
C15 C 0.8157(3) 0.7469(3) 0.25459(9) 0.0155(5) Uani 1 1 d . . . . .
C16 C 1.0322(3) 0.8061(3) 0.24429(10) 0.0203(5) Uani 1 1 d . . . . .
H16 H 1.1288 0.7409 0.2229 0.024 Uiso 1 1 calc R U . . .
C17 C 1.1092(4) 0.9596(3) 0.26484(10) 0.0244(5) Uani 1 1 d . . . . .
H17 H 1.2572 0.9987 0.2573 0.029 Uiso 1 1 calc R U . . .
C18 C 0.9709(4) 1.0552(3) 0.29619(10) 0.0250(5) Uani 1 1 d . . . . .
H18 H 1.0225 1.1605 0.3093 0.030 Uiso 1 1 calc R U . . .
C19 C 0.7574(4) 0.9979(3) 0.30853(10) 0.0239(5) Uani 1 1 d . . . . .
H19 H 0.6632 1.0630 0.3310 0.029 Uiso 1 1 calc R U . . .
C20 C 0.6823(3) 0.8450(3) 0.28794(10) 0.0197(5) Uani 1 1 d . . . . .
H20 H 0.5360 0.8059 0.2968 0.024 Uiso 1 1 calc R U . . .
C21 C 0.7146(3) 0.5015(2) 0.29257(9) 0.0151(5) Uani 1 1 d . . . . .
C22 C 0.9092(3) 0.5108(2) 0.33831(9) 0.0170(5) Uani 1 1 d . . . . .
H22 H 1.0486 0.5644 0.3314 0.020 Uiso 1 1 calc R U . . .
C23 C 0.9027(3) 0.4433(2) 0.39357(9) 0.0168(5) Uani 1 1 d . . . . .
H23 H 1.0385 0.4494 0.4234 0.020 Uiso 1 1 calc R U . . .
C24 C 0.7003(3) 0.3666(2) 0.40617(9) 0.0158(5) Uani 1 1 d . . . . .
C25 C 0.5042(3) 0.3613(2) 0.36126(9) 0.0164(5) Uani 1 1 d . . . . .
H25 H 0.3631 0.3116 0.3691 0.020 Uiso 1 1 calc R U . . .
C26 C 0.5114(3) 0.4270(2) 0.30560(9) 0.0169(5) Uani 1 1 d . . . . .
H26 H 0.3756 0.4211 0.2758 0.020 Uiso 1 1 calc R U . . .
C27 C 0.6900(3) 0.2935(2) 0.46525(9) 0.0155(5) Uani 1 1 d . . . . .
C28 C 0.8662(3) 0.2120(2) 0.48660(10) 0.0178(5) Uani 1 1 d . . . . .
H28 H 0.9951 0.2042 0.4634 0.021 Uiso 1 1 calc R U . . .
C29 C 0.8552(3) 0.1427(3) 0.54107(10) 0.0199(5) Uani 1 1 d . . . . .
H29 H 0.9762 0.0876 0.5549 0.024 Uiso 1 1 calc R U . . .
C30 C 0.6686(3) 0.1534(3) 0.57539(10) 0.0213(5) Uani 1 1 d . . . . .
H30 H 0.6606 0.1048 0.6125 0.026 Uiso 1 1 calc R U . . .
C31 C 0.4930(3) 0.2352(3) 0.55539(10) 0.0215(5) Uani 1 1 d . . . . .
H31 H 0.3655 0.2438 0.5791 0.026 Uiso 1 1 calc R U . . .
C32 C 0.5042(3) 0.3041(3) 0.50079(9) 0.0188(5) Uani 1 1 d . . . . .
H32 H 0.3832 0.3595 0.4873 0.023 Uiso 1 1 calc R U . . .
O1 O 0.1988(2) 0.46208(18) 0.09569(7) 0.0210(4) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 C1 O1 116.78(18) . .
C2 C1 C6 122.4(2) . .
O1 C1 C6 120.80(18) . .
C3 C2 C1 118.85(19) . .
C3 C2 H2 120.6 . .
C1 C2 H2 120.6 . .
C4 C3 C2 120.0(2) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C3 C4 C5 120.4(2) . .
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 . .
C4 C5 C6 121.01(19) . .
C4 C5 H5 119.5 . .
C6 C5 H5 119.5 . .
C1 C6 C5 117.11(19) . .
C1 C6 C7 116.44(19) . .
C5 C6 C7 126.42(18) . .
C14 C7 C8 123.36(19) . .
C14 C7 C6 125.5(2) . .
C8 C7 C6 110.66(17) . .
C13 C8 C9 117.7(2) . .
C13 C8 C7 116.99(19) . .
C9 C8 C7 125.33(19) . .
C10 C9 C8 120.6(2) . .
C10 C9 H9 119.7 . .
C8 C9 H9 119.7 . .
C9 C10 C11 120.4(2) . .
C9 C10 H10 119.8 . .
C11 C10 H10 119.8 . .
C12 C11 C10 120.0(2) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C13 C12 C11 118.8(2) . .
C13 C12 H12 120.6 . .
C11 C12 H12 120.6 . .
C12 C13 O1 117.53(18) . .
C12 C13 C8 122.3(2) . .
O1 C13 C8 120.2(2) . .
C7 C14 C15 123.08(19) . .
C7 C14 C21 123.5(2) . .
C15 C14 C21 112.61(17) . .
C16 C15 C20 117.9(2) . .
C16 C15 C14 124.36(18) . .
C20 C15 C14 117.63(18) . .
C17 C16 C15 120.78(19) . .
C17 C16 H16 119.6 . .
C15 C16 H16 119.6 . .
C18 C17 C16 120.1(2) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C17 C18 C19 120.1(2) . .
C17 C18 H18 120.0 . .
C19 C18 H18 120.0 . .
C18 C19 C20 119.4(2) . .
C18 C19 H19 120.3 . .
C20 C19 H19 120.3 . .
C19 C20 C15 121.6(2) . .
C19 C20 H20 119.2 . .
C15 C20 H20 119.2 . .
C26 C21 C22 117.70(18) . .
C26 C21 C14 121.47(17) . .
C22 C21 C14 120.55(18) . .
C23 C22 C21 121.21(19) . .
C23 C22 H22 119.4 . .
C21 C22 H22 119.4 . .
C22 C23 C24 121.13(18) . .
C22 C23 H23 119.4 . .
C24 C23 H23 119.4 . .
C23 C24 C25 117.53(18) . .
C23 C24 C27 121.88(17) . .
C25 C24 C27 120.59(18) . .
C26 C25 C24 121.33(19) . .
C26 C25 H25 119.3 . .
C24 C25 H25 119.3 . .
C25 C26 C21 121.06(18) . .
C25 C26 H26 119.5 . .
C21 C26 H26 119.5 . .
C32 C27 C28 118.11(18) . .
C32 C27 C24 120.96(17) . .
C28 C27 C24 120.93(17) . .
C29 C28 C27 120.88(18) . .
C29 C28 H28 119.6 . .
C27 C28 H28 119.6 . .
C28 C29 C30 120.18(19) . .
C28 C29 H29 119.9 . .
C30 C29 H29 119.9 . .
C29 C30 C31 119.8(2) . .
C29 C30 H30 120.1 . .
C31 C30 H30 120.1 . .
C32 C31 C30 119.87(18) . .
C32 C31 H31 120.1 . .
C30 C31 H31 120.1 . .
C31 C32 C27 121.14(18) . .
C31 C32 H32 119.4 . .
C27 C32 H32 119.4 . .
C13 O1 C1 114.93(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.390(3) .
C1 O1 1.393(3) .
C1 C6 1.394(3) .
C2 C3 1.385(3) .
C2 H2 0.9500 .
C3 C4 1.384(3) .
C3 H3 0.9500 .
C4 C5 1.385(3) .
C4 H4 0.9500 .
C5 C6 1.398(3) .
C5 H5 0.9500 .
C6 C7 1.484(3) .
C7 C14 1.354(3) .
C7 C8 1.484(3) .
C8 C13 1.394(3) .
C8 C9 1.401(3) .
C9 C10 1.381(3) .
C9 H9 0.9500 .
C10 C11 1.392(3) .
C10 H10 0.9500 .
C11 C12 1.389(3) .
C11 H11 0.9500 .
C12 C13 1.382(3) .
C12 H12 0.9500 .
C13 O1 1.391(3) .
C14 C15 1.497(3) .
C14 C21 1.500(3) .
C15 C16 1.390(3) .
C15 C20 1.392(3) .
C16 C17 1.390(3) .
C16 H16 0.9500 .
C17 C18 1.380(3) .
C17 H17 0.9500 .
C18 C19 1.383(3) .
C18 H18 0.9500 .
C19 C20 1.384(3) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C26 1.392(3) .
C21 C22 1.397(3) .
C22 C23 1.386(3) .
C22 H22 0.9500 .
C23 C24 1.393(3) .
C23 H23 0.9500 .
C24 C25 1.398(3) .
C24 C27 1.489(3) .
C25 C26 1.385(3) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C32 1.395(3) .
C27 C28 1.398(3) .
C28 C29 1.383(3) .
C28 H28 0.9500 .
C29 C30 1.383(3) .
C29 H29 0.9500 .
C30 C31 1.389(3) .
C30 H30 0.9500 .
C31 C32 1.383(3) .
C31 H31 0.9500 .
C32 H32 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 C1 C2 C3 -177.68(18) . . . .
C6 C1 C2 C3 2.6(3) . . . .
C1 C2 C3 C4 0.6(3) . . . .
C2 C3 C4 C5 -1.4(3) . . . .
C3 C4 C5 C6 -0.9(3) . . . .
C2 C1 C6 C5 -4.8(3) . . . .
O1 C1 C6 C5 175.48(17) . . . .
C2 C1 C6 C7 177.30(18) . . . .
O1 C1 C6 C7 -2.4(3) . . . .
C4 C5 C6 C1 4.0(3) . . . .
C4 C5 C6 C7 -178.42(18) . . . .
C1 C6 C7 C14 -135.5(2) . . . .
C5 C6 C7 C14 46.9(3) . . . .
C1 C6 C7 C8 36.7(2) . . . .
C5 C6 C7 C8 -141.0(2) . . . .
C14 C7 C8 C13 134.1(2) . . . .
C6 C7 C8 C13 -38.2(2) . . . .
C14 C7 C8 C9 -46.8(3) . . . .
C6 C7 C8 C9 140.85(19) . . . .
C13 C8 C9 C10 -2.7(3) . . . .
C7 C8 C9 C10 178.27(18) . . . .
C8 C9 C10 C11 -1.7(3) . . . .
C9 C10 C11 C12 3.2(3) . . . .
C10 C11 C12 C13 -0.2(3) . . . .
C11 C12 C13 O1 175.35(18) . . . .
C11 C12 C13 C8 -4.3(3) . . . .
C9 C8 C13 C12 5.8(3) . . . .
C7 C8 C13 C12 -175.09(17) . . . .
C9 C8 C13 O1 -173.91(16) . . . .
C7 C8 C13 O1 5.2(3) . . . .
C8 C7 C14 C15 -174.92(17) . . . .
C6 C7 C14 C15 -3.8(3) . . . .
C8 C7 C14 C21 -5.7(3) . . . .
C6 C7 C14 C21 165.41(17) . . . .
C7 C14 C15 C16 -83.5(2) . . . .
C21 C14 C15 C16 106.3(2) . . . .
C7 C14 C15 C20 99.7(2) . . . .
C21 C14 C15 C20 -70.6(2) . . . .
C20 C15 C16 C17 -2.1(3) . . . .
C14 C15 C16 C17 -178.93(19) . . . .
C15 C16 C17 C18 0.4(3) . . . .
C16 C17 C18 C19 1.4(3) . . . .
C17 C18 C19 C20 -1.4(3) . . . .
C18 C19 C20 C15 -0.4(3) . . . .
C16 C15 C20 C19 2.2(3) . . . .
C14 C15 C20 C19 179.20(19) . . . .
C7 C14 C21 C26 -46.7(3) . . . .
C15 C14 C21 C26 123.5(2) . . . .
C7 C14 C21 C22 139.6(2) . . . .
C15 C14 C21 C22 -50.2(2) . . . .
C26 C21 C22 C23 2.4(3) . . . .
C14 C21 C22 C23 176.32(18) . . . .
C21 C22 C23 C24 -1.4(3) . . . .
C22 C23 C24 C25 -0.4(3) . . . .
C22 C23 C24 C27 -179.98(19) . . . .
C23 C24 C25 C26 1.3(3) . . . .
C27 C24 C25 C26 -179.14(19) . . . .
C24 C25 C26 C21 -0.3(3) . . . .
C22 C21 C26 C25 -1.5(3) . . . .
C14 C21 C26 C25 -175.40(18) . . . .
C23 C24 C27 C32 138.6(2) . . . .
C25 C24 C27 C32 -40.9(3) . . . .
C23 C24 C27 C28 -41.5(3) . . . .
C25 C24 C27 C28 138.9(2) . . . .
C32 C27 C28 C29 0.6(3) . . . .
C24 C27 C28 C29 -179.3(2) . . . .
C27 C28 C29 C30 -0.1(3) . . . .
C28 C29 C30 C31 -0.6(3) . . . .
C29 C30 C31 C32 0.8(3) . . . .
C30 C31 C32 C27 -0.2(3) . . . .
C28 C27 C32 C31 -0.4(3) . . . .
C24 C27 C32 C31 179.4(2) . . . .
C12 C13 O1 C1 -148.79(18) . . . .
C8 C13 O1 C1 30.9(2) . . . .
C2 C1 O1 C13 147.76(18) . . . .
C6 C1 O1 C13 -32.5(2) . . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 132595376
