Alkoxy-position effects on piezofluorochromism and aggregation-induced emission of 9,10-bis(alkoxystyryl)anthracenes
Wei Liu; Yalong Wang; Mingxiao Sun; Deteng Zhang; Meng Zheng; Wenjun Yang; Chem.Commun. 49 (2013) 6042–; doi:10.1039/c3cc42636j

data_7109422
_publ_section_title
;
 Alkoxy-position effects on piezofluorochromism and aggregation-induced
 emission of 9,10-bis(alkoxystyryl)anthracenes
;
_journal_name_full               Chem.Commun.
_journal_page_first              6042
_journal_paper_doi               10.1039/c3cc42636j
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C36 H34 O2'
_chemical_formula_weight         498.63
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.61(3)
_cell_angle_beta                 98.34(3)
_cell_angle_gamma                101.81(3)
_cell_formula_units_Z            1
_cell_length_a                   5.4312(11)
_cell_length_b                   8.8724(18)
_cell_length_c                   15.066(3)
_cell_measurement_temperature    291(2)
_cell_volume                     679.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5384
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.9890
_exptl_absorpt_correction_T_min  0.9798
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             266
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2392
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1285P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1939
_reflns_number_gt                1370
_reflns_number_total             2392
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc42636j.txt
_cod_data_source_block           ywj-1
_cod_original_cell_volume        679.6(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7109422