Blue-emitting butterfly-shaped 1,3,5,9-tetraarylpyrenes: synthesis, crystal structures, and photophysical properties.
Feng, Xing; Hu, Jian-Yong; Iwanaga, Fumitaka; Seto, Nobuyuki; Redshaw, Carl; Elsegood, Mark R. J.; Yamato, Takehiko; Organic letters 15 (2013) 1318–1321; doi:10.1021/ol4002653

data_1511868
_publ_section_title
;
 Blue-emitting butterfly-shaped 1,3,5,9-tetraarylpyrenes: synthesis,
 crystal structures, and photophysical properties.
;
_journal_issue                   6
_journal_name_full               'Organic letters'
_journal_page_first              1318
_journal_page_last               1321
_journal_paper_doi               10.1021/ol4002653
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C44 H34 O4, C H Cl3'
_chemical_formula_sum            'C45 H35 Cl3 O4'
_chemical_formula_weight         746.13
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.169(15)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   14.076(3)
_cell_length_b                   9.7666(19)
_cell_length_c                   26.439(5)
_cell_measurement_reflns_used    28944
_cell_measurement_temperature    113
_cell_measurement_theta_max      68.28
_cell_measurement_theta_min      3.15
_cell_volume                     3619.9(13)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 5.000
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            35591
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.653
_exptl_absorpt_correction_T_max  0.727
_exptl_absorpt_correction_T_min  0.534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1552.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.580
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     473
_refine_ls_number_reflns         6558
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1103P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1852
_reflns_number_gt                4612
_reflns_number_total             6558
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ol4002653_si_001.cif
_cod_data_source_block           6
_cod_original_cell_volume        3619.8(13)
_cod_database_code               1511868