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_1553474
_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         'C36 H26'
_chemical_formula_sum            'C36 H26'
_chemical_formula_weight         458.57
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc112hl6
_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                65.023(14)
_cell_angle_beta                 76.245(11)
_cell_angle_gamma                83.655(12)
_cell_formula_units_Z            2
_cell_length_a                   9.2253(12)
_cell_length_b                   12.0172(19)
_cell_length_c                   12.8207(16)
_cell_measurement_reflns_used    3155
_cell_measurement_temperature    143
_cell_measurement_theta_max      71.6293
_cell_measurement_theta_min      4.0547
_cell_volume                     1251.4(3)
_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
;
A short history of SHELX (Sheldrick, 2007)/Bruker
;
_diffrn_ambient_temperature      143.0
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details
;
1 omega   37.00   71.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000 -150.0000 34

2 omega   38.00   70.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000   60.0000 32

3 omega  -30.00   18.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
-        0.0000   77.0000  -30.0000 48

4 omega   77.00  126.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
-       55.0000  125.0000 -120.0000 49

5 omega   29.00  125.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
-       55.0000   38.0000 -150.0000 96

6 omega -130.00  -43.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
-      -64.0000  -50.0000  -90.0000 87

7 omega -139.00  -78.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
-      -64.0000  179.0000   90.0000 61

8 omega -130.00  -53.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
-      -64.0000  179.0000  -60.0000 77

9 omega   38.00  145.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -86.0000  -26.0000 107

10 omega   38.00   71.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000 -120.0000 33

11 omega   41.00  115.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -92.0000 -110.0000 74

12 omega   37.00   70.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000   90.0000 33

13 omega   40.00   81.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -50.0000  150.0000 41

14 omega  -83.00  -37.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
-      -64.0000   50.0000   60.0000 46

15 omega   37.00   67.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000  -60.0000 30

16 omega  122.00  148.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -92.0000  175.0000 26

17 omega   37.00   70.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000  -90.0000 33

18 omega   38.00   71.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000 -180.0000 33

19 omega   37.00   70.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000    0.0000 33

20 omega   40.00   71.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000  150.0000 31

21 omega   37.00   71.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -25.0000   30.0000 34

22 omega   64.00  108.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -92.0000  175.0000 44

23 omega   90.00  175.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000   50.0000 -180.0000 85

24 omega   88.00  148.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -92.0000   31.0000 60

25 omega   39.00   68.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
-      110.0000  -92.0000   31.0000 29

26 omega   20.00   67.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
-        0.0000   77.0000  -30.0000 47
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_orient_matrix_UB_11      0.0707257
_diffrn_orient_matrix_UB_12      0.1208352
_diffrn_orient_matrix_UB_13      -0.0234924
_diffrn_orient_matrix_UB_21      0.0661796
_diffrn_orient_matrix_UB_22      0.0187389
_diffrn_orient_matrix_UB_23      -0.1284384
_diffrn_orient_matrix_UB_31      -0.1418687
_diffrn_orient_matrix_UB_32      0.0710366
_diffrn_orient_matrix_UB_33      -0.0368864
_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  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7446
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.50
_diffrn_reflns_theta_min         4.06
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.73283
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             484
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.169
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0389
_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^)+(0.0480P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                3279
_reflns_number_total             4372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6qo00204h2.cif
_cod_data_source_block           ZHAO62CULT
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1553474