ATOP Dyes. Optimization of a Multifunctional Merocyanine Chromophore for High Refractive Index Modulation in Photorefractive Materials
Frank Würthner; Sheng Yao; Joachim Schilling; Rüdiger Wortmann; Mesfin Redi-Abshiro; Erwin Mecher; Francisco Gallego-Gomez; Klaus Meerholz; Journal of the American Chemical Society 123 (2001) 2810–2824; doi:10.1021/ja002321g

data_4115465
_publ_contact_author_address
;
    Universit\"at Ulm
    Abteilung Organische Chemie II
    Albert-Einstein-Allee 11
    89081 ULm
    Germany
;
_publ_contact_author_email       frank.wuerthner@chemie.uni-ulm.de
_publ_contact_author_fax         '049 731 5022840'
_publ_contact_author_name        'Frank W\"urthner'
_publ_contact_author_phone       '049 731 5022849'
_publ_section_title
;
 ATOP Dyes. Optimization of a Multifunctional Merocyanine Chromophore for
 High Refractive Index Modulation in Photorefractive Materials
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2810
_journal_page_last               2824
_journal_paper_doi               10.1021/ja002321g
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'C20 H25 N3 O2 S'
_chemical_formula_weight         371.49
_chemical_name_common
;
Dibutylamino-thiophen-2-ylmethylene-4-methyl-2,6-dioxo-
1,2,5,6-tetrahydropyridine-3-carbonitrile 
;
_chemical_name_systematic
; 
 ? 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.836(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9561(9)
_cell_length_b                   8.4306(5)
_cell_length_c                   21.382(2)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      1.65
_cell_volume                     1967.9(3)
_computing_cell_refinement       'STOE IPDS'
_computing_data_collection       'STOE IPDS'
_computing_data_reduction        'STOE IPDS'
_computing_molecular_graphics    'Platon, Ortep'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.15
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type  'STOE IPDS, Image Plate'
_diffrn_measurement_method       rotation
_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  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16401
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_description       prism
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3816
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.920
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0642P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                2623
_reflns_number_total             3816
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja002321g.cif
_cod_data_source_block           wue177
_cod_database_code               4115465