<i>N</i>,<i>N</i>-Diethyl-<i>N</i>'-[(<i>E</i>)-4-pyridylmethylene]benzene-1,4-diamine: a combined X-ray and density functional theory study
Seidel, Rüdiger W.; Sheldrick, William S.; Kolev, Tsonko M.; Koleva, Bojidarka B.; Acta Crystallographica Section C 65 (2009) o385–o387; doi:10.1107/S0108270109025475

data_2017208
_publ_section_title
;<i>N</i>,<i>N</i>-Diethyl-<i>N</i>'-[(<i>E</i>)-4-pyridylmethylene]benzene-1,4-diamine:
 a combined X-ray and density functional theory study
;
_journal_coeditor_code           BM3080
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o385
_journal_page_last               o387
_journal_paper_doi               10.1107/S0108270109025475
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C16 H19 N3'
_chemical_formula_moiety         'C16 H19 N3'
_chemical_formula_sum            'C16 H19 N3'
_chemical_formula_weight         253.34
_chemical_name_systematic
;
<i>N</i>,<i>N</i>-Diethyl-<i>N</i>'-[(<i>E</i>)-4-pyridylmethylene]benzene-
1,4-diamine
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7984(5)
_cell_length_b                   14.8116(6)
_cell_length_c                   7.2524(3)
_cell_measurement_reflns_used    3166
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.7336
_cell_measurement_theta_min      2.7450
_cell_volume                     1374.80(10)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2008)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 8.4171
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10508
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.9924
_exptl_absorpt_correction_T_min  0.9708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
ABSPACK in CrysAlisPro (Oxford Diffraction, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'elongated prism'
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         1458
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.872
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0301
_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^)+(0.0314P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0582
_reflns_number_gt                1069
_reflns_number_total             1458
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm3080.cif
_cod_data_source_block           I
_cod_database_code               2017208
_cod_database_fobs_code          2017208