A non-linear optical chromophore: 2-[3-cyano-4-((<i>E</i>)-{5-[4-(diethylamino)styryl]thiophen-2-yl}vinyl)-5,5-dimethylfuran-2-(5<i>H</i>)-ylidene]propanedinitrile
Kinnibrugh, Tiffany L.; Timofeeva, Tatiana V.; Clot, Olivier; Akelaitis, Andrew; Dalton, Larry R.; Acta Crystallographica Section E 62 (2006) o4804–o4806; doi:10.1107/S1600536806039754

data_2211214
_publ_section_title
;A non-linear optical chromophore:
 2-[3-cyano-4-((<i>E</i>)-{5-[4-(diethylamino)styryl]thiophen-2-yl}vinyl)-5,5-dimethylfuran-2-(5<i>H</i>)-ylidene]propanedinitrile
;
_journal_coeditor_code           TK2081
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4804
_journal_page_last               o4806
_journal_paper_doi               10.1107/S1600536806039754
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C28 H26 N4 O S'
_chemical_formula_moiety         'C28 H26 N4 O S'
_chemical_formula_sum            'C28 H26 N4 O S'
_chemical_formula_weight         466.59
_chemical_melting_point          502
_chemical_name_systematic
;
2-[3-cyano-4-((E)-{5-[4-(diethylamino)styryl]thiophen-2-yl}vinyl)-5,5-
dimethylfuran-2-(5H)-ylidene]propanedinitrile
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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
_cell_angle_beta                 98.141(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0896(13)
_cell_length_b                   17.421(2)
_cell_length_c                   12.7970(15)
_cell_measurement_reflns_used    9516
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1
_cell_measurement_theta_min      2.2
_cell_volume                     2447.4(5)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX-II CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            23182
_diffrn_reflns_theta_full        29.1
_diffrn_reflns_theta_max         29.1
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         6473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.089
_refine_ls_R_factor_gt           0.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.04P)^2^+1.9P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.114
_refine_ls_wR_factor_ref         0.128
_reflns_number_gt                4431
_reflns_number_total             6473
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2081.cif
_cod_data_source_block           I
_cod_original_cell_volume        2447.3(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2211214
_cod_database_fobs_code          2211214