Synthesis, structure and optical properties of tetraphenylethene derivatives with through-space conjugation between benzene and various planar chromophores
He, Bairong; Nie, Han; Luo, Wenwen; Hu, Rongrong; Qin, Anjun; Zhao, Zujin; Tang, Ben Zhong; Organic Chemistry Frontiers 3 (2016) 1091–; doi:10.1039/C6QO00204H

data_1553476
_publ_section_title
;
 Synthesis, structure and optical properties of tetraphenylethene
 derivatives with through-space conjugation between benzene and various
 planar chromophores
;
_journal_issue                   9
_journal_name_full               'Organic Chemistry Frontiers'
_journal_page_first              1091
_journal_paper_doi               10.1039/C6QO00204H
_journal_volume                  3
_journal_year                    2016
_chemical_formula_moiety         'C40 H28'
_chemical_formula_sum            'C40 H28'
_chemical_formula_weight         508.62
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc1k2mt2
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-21 deposited with the CCDC.
2016-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.472(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4844(14)
_cell_length_b                   9.1722(12)
_cell_length_c                   19.225(3)
_cell_measurement_reflns_used    3387
_cell_measurement_temperature    143
_cell_measurement_theta_max      71.4402
_cell_measurement_theta_min      4.7994
_cell_volume                     2772.7(6)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_molecular_graphics
;
OLEX2: a complete structure solution, refinement and analysis program. Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_publication_material
;
OLEX2: a complete structure solution, refinement and analysis program. Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'smtbx-flip (Bourhis, 2008)'
_diffrn_ambient_temperature      143.0
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details
;
1 omega   39.00   71.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000 -120.0000 32

2 omega  -38.00    7.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
-        0.0000   96.0000  -28.0000 45

3 omega   26.00  125.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
-       55.0000   77.0000  120.0000 99

4 omega   73.00  126.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
-       55.0000  125.0000   60.0000 53

5 omega -139.00  -55.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
-      -64.0000  179.0000 -120.0000 84

6 omega   44.00   71.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000   90.0000 27

7 omega   37.00   71.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000  120.0000 34

8 omega   37.00   62.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000  -60.0000 25

9 omega   38.00   71.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000  -90.0000 33

10 omega   41.00   80.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -50.0000   30.0000 39

11 omega   38.00   84.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -96.0000 -137.0000 46

12 omega   42.00   69.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000  -30.0000 27

13 omega   88.00  174.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000   50.0000   60.0000 86

14 omega   41.00   80.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -50.0000   90.0000 39

15 omega   40.00  141.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -88.0000   13.0000 101
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_orient_matrix_UB_11      0.0949369
_diffrn_orient_matrix_UB_12      -0.0197765
_diffrn_orient_matrix_UB_13      0.0067114
_diffrn_orient_matrix_UB_21      -0.0183408
_diffrn_orient_matrix_UB_22      -0.155774
_diffrn_orient_matrix_UB_23      -0.0300068
_diffrn_orient_matrix_UB_31      -0.0163388
_diffrn_orient_matrix_UB_32      0.0581636
_diffrn_orient_matrix_UB_33      -0.0782835
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9173
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.50
_diffrn_reflns_theta_min         4.82
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    0.521
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.66775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.149
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4859
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0346P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                3509
_reflns_number_total             4859
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6qo00204h2.cif
_cod_data_source_block           ZHAO56CULT
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1553476