Ultra-High-Response, Multiply Twisted Electro-optic Chromophores: Influence of π-System Elongation and Interplanar Torsion on Hyperpolarizability.
Shi, Yanrong; Frattarelli, David; Watanabe, Naoki; Facchetti, Antonio; Cariati, Elena; Righetto, Stefania; Tordin, Elisa; Zuccaccia, Cristiano; Macchioni, Alceo; Wegener, Staci L.; Stern, Charlotte L.; Ratner, Mark A.; Marks, Tobin J.; Journal of the American Chemical Society 137 (2015) 12521–12538; doi:10.1021/jacs.5b04636

data_4124746
_publ_section_title
;
 Ultra-High-Response, Multiply Twisted Electro-optic Chromophores:
 Influence of \p-System Elongation and Interplanar Torsion on
 Hyperpolarizability.
;
_journal_issue                   39
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12521
_journal_page_last               12538
_journal_paper_doi               10.1021/jacs.5b04636
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C22 H34 Cl0.33 N3'
_chemical_formula_weight         352.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_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                 104.10(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            9
_cell_length_a                   8.1500(16)
_cell_length_b                   34.910(7)
_cell_length_c                   14.880(3)
_cell_measurement_temperature    100(2)
_cell_volume                     4106.1(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.708
_diffrn_measured_fraction_theta_max 0.708
_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  0.2590
_diffrn_reflns_av_sigmaI/netI    0.9155
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12213
_diffrn_reflns_theta_full        30.82
_diffrn_reflns_theta_max         30.82
_diffrn_reflns_theta_min         9.83
_exptl_absorpt_coefficient_mu    0.123
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1734
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.819
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         9122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.819
_refine_ls_R_factor_all          0.4637
_refine_ls_R_factor_gt           0.1356
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3022
_refine_ls_wR_factor_ref         0.4347
_reflns_number_gt                1513
_reflns_number_total             9122
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b04636_si_004.cif
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_cod_original_cell_volume        4106.1(14)
_cod_database_code               4124746