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_7204149
_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_sum            'C26 H26 N4'
_chemical_formula_weight         394.52
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_audit_creation_date             'Wed Oct  4 15:10:37 2000'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.812(1)
_cell_length_b                   9.8235(4)
_cell_length_c                   19.7739(8)
_cell_measurement_temperature    123.2
_cell_volume                     4237.0(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 0.9862
_diffrn_measured_fraction_theta_max 0.9862
_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_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            23752
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.14
_refine_ls_abs_structure_Flack   9(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.499
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     541
_refine_ls_number_reflns         3800
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.0044
_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         0.0623
_reflns_number_gt                3800
_reflns_number_total             4948
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            b103269k.txt
_cod_data_source_block           crystal2_-150deg
_cod_original_sg_symbol_H-M      'P c a 21     '
_cod_original_formula_sum        'C26 H26 N4 '
_cod_database_code               7204149