Planar, Fluorescent Push-Pull System That Comprises Benzofuran and Iminocoumarin Moieties.
Węcławski, Marek K; Meiling, Till T.; Leniak, Arkadiusz; Cywiński, Piotr J; Gryko, Daniel T.; Organic letters 17 (2015) 4252–4255; doi:10.1021/acs.orglett.5b02042

data_1555223
_publ_section_title
;
 Planar, Fluorescent Push-Pull System That Comprises Benzofuran and
 Iminocoumarin Moieties.
;
_journal_issue                   17
_journal_name_full               'Organic letters'
_journal_page_first              4252
_journal_page_last               4255
_journal_paper_doi               10.1021/acs.orglett.5b02042
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C245 H138 Cl10 F24 N8 O32 S8'
_chemical_formula_sum            'C245 H138 Cl10 F24 N8 O32 S8'
_chemical_formula_weight         4772.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        '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                79.909(13)
_cell_angle_beta                 74.398(12)
_cell_angle_gamma                79.264(13)
_cell_formula_units_Z            1
_cell_length_a                   16.057(4)
_cell_length_b                   18.336(5)
_cell_length_c                   18.879(5)
_cell_measurement_reflns_used    8010
_cell_measurement_temperature    152(2)
_cell_measurement_theta_max      58.6
_cell_measurement_theta_min      6.486
_cell_volume                     5214(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      152(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_av_sigmaI/netI    0.0781
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            109690
_diffrn_reflns_theta_full        66.00
_diffrn_reflns_theta_max         66.00
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    2.826
_exptl_absorpt_correction_T_max  0.4640
_exptl_absorpt_correction_T_min  0.3346
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2434
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.927
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1519
_refine_ls_number_reflns         17476
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.1395
_refine_ls_R_factor_gt           0.0675
_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^)+(0.1504P)^2^+9.0059P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1941
_refine_ls_wR_factor_ref         0.2609
_reflns_number_gt                12827
_reflns_number_total             17476
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol5b02042_si_002.cif
_cod_data_source_block           mw427
_cod_database_code               1555223