Double Lactonization in Triarylamine-Conjugated Dimethyl Diethynylfumarate: Formation of Intensely Colored and Luminescent Quadrupolar Molecules Including a Missing Structural Isomer of Pechmann Dyes
Mikihiro Hayashi; Fumiyuki Toshimitsu; Ryota Sakamoto; Hiroshi Nishihara; Journal of the American Chemical Society 133 (2011) 14518–14521; doi:10.1021/ja2054176

data_4106774
_publ_section_title
;
 Double Lactonization in Triarylamine-Conjugated Dimethyl
 Diethynylfumarate: Formation of Intensely Colored and Luminescent
 Quadrupolar Molecules Including a Missing Structural Isomer of Pechmann
 Dyes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14518
_journal_page_last               14521
_journal_paper_doi               10.1021/ja2054176
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C48 H38 N2 O8'
_chemical_formula_sum            'C48 H38 N2 O8'
_chemical_formula_weight         770.8
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2011-05-02T22:45:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 109.883(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.985(4)
_cell_length_b                   10.427(3)
_cell_length_c                   14.899(4)
_cell_measurement_reflns_used    3957
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.4913
_cell_measurement_theta_min      3.2193
_cell_volume                     1897.0(9)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
        ????
;
_diffrn_ambient_temperature      113
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device
;
        Saturn724 (4x4 bin mode)
;
_diffrn_measurement_method       dtintegrate.ref
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14566
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.9001
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       Block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.443
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_gt           0.0814
_refine_ls_shift/su_max          0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0353P)^2^+3.1319P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1811
_reflns_number_gt                3159
_reflns_number_total             4296
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja2054176_si_003.cif
_cod_data_source_block           p56
_cod_original_cell_volume        1896.9(9)
_cod_database_code               4106774