Aggregation-Induced Emission in the Crystals of 9,10-Distyrylanthracene Derivatives: The Essential Role of Restricted Intramolecular Torsion
He, Jiating; Xu, Bin; Chen, Feipeng; Xia, Haijian; Li, Kunpeng; Ye, Ling; Tian, Wenjing; The Journal of Physical Chemistry C 113 (2009) 9892–; doi:10.1021/jp900205k

data_1516421
_publ_section_title
;
 Aggregation-Induced Emission in the Crystals of 9,10-Distyrylanthracene
 Derivatives: The Essential Role of Restricted Intramolecular Torsion
;
_journal_issue                   22
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              9892
_journal_paper_doi               10.1021/jp900205k
_journal_volume                  113
_journal_year                    2009
_chemical_formula_sum            'C38 H38 O2'
_chemical_formula_weight         526.68
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.05(3)
_cell_angle_beta                 107.52(3)
_cell_angle_gamma                99.46(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5989(19)
_cell_length_b                   12.563(3)
_cell_length_c                   14.354(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1479.8(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0698
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14445
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.9896
_exptl_absorpt_correction_T_min  0.9807
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         6619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1582
_refine_ls_R_factor_gt           0.0670
_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^)+(0.0876P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.1941
_reflns_number_gt                2850
_reflns_number_total             6619
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp900205k_si_004.cif
_cod_data_source_block           1
_cod_original_cell_volume        1479.8(5)
_cod_database_code               1516421