Presence and absence of excited state intramolecular charge transfer with the six isomers of dicyano-N,N-dimethylaniline and dicyano-(N-methyl-N-isopropyl)aniline.
Galievsky, Victor A.; Druzhinin, Sergey I.; Demeter, Attila; Kovalenko, Sergey A.; Senyushkina, Tamara; Mayer, Peter; Zachariasse, Klaas A.; The journal of physical chemistry. A 115 (2011) 10823–10845; doi:10.1021/jp2045614

data_1501755
_publ_section_title
;
 Presence and absence of excited state intramolecular charge transfer with
 the six isomers of dicyano-N,N-dimethylaniline and
 dicyano-(N-methyl-N-isopropyl)aniline.
;
_journal_issue                   40
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              10823
_journal_page_last               10845
_journal_paper_doi               10.1021/jp2045614
_journal_volume                  115
_journal_year                    2011
_chemical_formula_sum            'C10 H9 N3'
_chemical_formula_weight         171.20
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.250(7)
_cell_angle_beta                 62.613(5)
_cell_angle_gamma                74.373(7)
_cell_formula_units_Z            2
_cell_length_a                   8.0083(10)
_cell_length_b                   8.1614(8)
_cell_length_c                   8.1965(11)
_cell_measurement_temperature    200(2)
_cell_volume                     457.56(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2951
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    0.078
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             180
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.152
_refine_diff_density_rms         0.036
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0642P)^2^+0.0454P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1264
_reflns_number_gt                1252
_reflns_number_total             1645
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp2045614_si_008.cif
_cod_data_source_block           nn096
_cod_database_code               1501755