Low-temperature X-ray structural analysis of propanedinitrile derivatives substituted with a bis(4-dimethylaminophenyl)methyl group: the origin of elongation of the donor–acceptor substituted C–C bond†
Suzuki, Takanori; Ono, Kazunori; Kawai, Hidetoshi; Tsuji, Takashi; Journal of the Chemical Society, Perkin Transactions 2  (2001) 1798–; doi:10.1039/b103269k

data_7204151
_publ_section_title
;
 Low-temperature X-ray structural analysis of propanedinitrile
 derivatives substituted with a bis(4-dimethylaminophenyl)methyl group:
 the origin of elongation of the donor--acceptor substituted C--C
 bond&#x2020;
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              1798
_journal_paper_doi               10.1039/b103269k
_journal_year                    2001
_chemical_formula_moiety         'C28 H28 N4 '
_chemical_formula_sum            'C28 H28 N4'
_chemical_formula_weight         420.56
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Tue Sep 12 10:20:11 2000'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 99.1048(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.490(1)
_cell_length_b                   23.201(2)
_cell_length_c                   10.4463(3)
_cell_measurement_temperature    123.2
_cell_volume                     2271.1(3)
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9254
_diffrn_measured_fraction_theta_max 0.9254
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11671
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.543
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4169
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0827
_reflns_number_gt                4169
_reflns_number_total             5013
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            b103269k.txt
_cod_data_source_block           tetralin_(from_EtOH)_-150
_cod_original_cell_volume        2271.0(3)
_cod_original_formula_sum        'C28 H28 N4 '
_cod_database_code               7204151