Effect of torsional twist on 2nd order non-linear optical activity of anthracene and pyrene tricyanofuran derivatives.
Planells, Miquel; Pizzotti, Maddalena; Nichol, Gary S.; Tessore, Francesca; Robertson, Neil; Physical chemistry chemical physics : PCCP 16 (2014) 23404–23411; doi:10.1039/c4cp03509g

data_7218298
_publ_section_title
;
 Effect of torsional twist on 2nd order non-linear optical activity of
 anthracene and pyrene tricyanofuran derivatives.
;
_journal_issue                   42
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              23404
_journal_page_last               23411
_journal_paper_doi               10.1039/c4cp03509g
_journal_volume                  16
_journal_year                    2014
_chemical_compound_source        Synthetic
_chemical_formula_moiety         'C26 H17 N3 O'
_chemical_formula_sum            'C26 H17 N3 O'
_chemical_formula_weight         387.43
_chemical_melting_point          523
_chemical_name_systematic
(E)-2-(4-(2-(anthracen-9-yl)vinyl)-3-cyano-5,5-dimethylfuran-2(5H)-ylidene)malononitrile
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 104.892(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3685(7)
_cell_length_b                   26.7860(14)
_cell_length_c                   7.3961(6)
_cell_measurement_reflns_used    2027
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      66.9645
_cell_measurement_theta_min      3.2971
_cell_volume                     1985.1(2)
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2011)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2011)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.3147
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Agilent Technologies SuperNova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            14424
_diffrn_reflns_theta_full        67.07
_diffrn_reflns_theta_max         67.07
_diffrn_reflns_theta_min         3.30
_diffrn_source                   microsource
_diffrn_source_type              SuperNova
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.9924
_exptl_absorpt_correction_T_min  0.9516
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Analytical numeric absorption correction using a multifaceted crystal
   model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chloroform'
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.00066(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3539
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0505
_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^)+(0.0550P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1325
_reflns_number_gt                2165
_reflns_number_total             3539
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c4cp03509g2.cif
_cod_data_source_block           nr2008
_cod_depositor_comments
'Adding full bibliography for 7218298--7218299.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7218298