Strategies for Electrooptic Film Fabrication. Influence of Pyrrole-Pyridine-Based Dibranched Chromophore Architecture on Covalent Self-Assembly, Thin-Film Microstructure, and Nonlinear Optical Response
Antonio Facchetti; Luca Beverina; Milko E. van der Boom; Pulak Dutta; Guennadi Evmenenko; Atindra D. Shukla; Charlotte E. Stern; Giorgio A. Pagani; Tobin J. Marks; Journal of the American Chemical Society 128 (2006) 2142–2153; doi:10.1021/ja057556c

data_4110421
_publ_section_title
;
 Strategies for Electrooptic Film Fabrication. Influence of
 Pyrrole-Pyridine-Based Dibranched Chromophore Architecture on Covalent
 Self-Assembly, Thin-Film Microstructure, and Nonlinear Optical Response
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2142
_journal_page_last               2153
_journal_paper_doi               10.1021/ja057556c
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C19 H17 N3'
_chemical_formula_weight         287.36
_chemical_melting_point          494
_chemical_name_common
;
Bis{1-(pyridin-4-yl)-2-
[2-(N-methylpyrrol-5-yl)]ethane}methane 
;
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   17.945(10)
_cell_length_b                   7.785(4)
_cell_length_c                   43.07(3)
_cell_measurement_temperature    293(2)
_cell_volume                     6017(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.1294
_diffrn_reflns_av_sigmaI/netI    0.1460
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            53019
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         0.95
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3444
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_description       plate
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.212
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.058
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         7609
_refine_ls_number_restraints     630
_refine_ls_restrained_S_all      0.863
_refine_ls_R_factor_all          0.2328
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1017P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1718
_refine_ls_wR_factor_ref         0.2285
_reflns_number_gt                2351
_reflns_number_total             7609
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja057556csi20051114_012400.cif
_cod_data_source_block           x
_cod_database_code               4110421