Ultrafast intramolecular charge transfer with strongly twisted aminobenzonitriles: 4-(di-tert-butylamino)benzonitrile and 3-(di-tert-butylamino)benzonitrile.
Druzhinin, Sergey I.; Dubbaka, Srinivas Reddy; Knochel, Paul; Kovalenko, Sergey A.; Mayer, Peter; Senyushkina, Tamara; Zachariasse, Klaas A.; The journal of physical chemistry. A 112 (2008) 2749–2761; doi:10.1021/jp7097526

data_1504356
_publ_section_title
;
 Ultrafast intramolecular charge transfer with strongly twisted
 aminobenzonitriles: 4-(di-tert-butylamino)benzonitrile and
 3-(di-tert-butylamino)benzonitrile.
;
_journal_issue                   13
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              2749
_journal_page_last               2761
_journal_paper_doi               10.1021/jp7097526
_journal_volume                  112
_journal_year                    2008
_chemical_formula_moiety         'C15 H22 N2'
_chemical_formula_sum            'C15 H22 N2'
_chemical_formula_weight         230.349
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                C15H22N2_ln021_knochel
_audit_creation_date             11-Jan-07
_audit_creation_method           'form98_non/compatible with shelxl97-2'
_audit_update_record             28-Aug-07
_cell_angle_alpha                90.00
_cell_angle_beta                 102.7302(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8150(2)
_cell_length_b                   22.2685(6)
_cell_length_c                   8.2607(2)
_cell_measurement_reflns_used    23450
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.134
_cell_volume                     1402.26(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement
'SHELXL-97 (G. M. Sheldrick. University of G\"ottingen, 97-2 version)'
_computing_structure_solution
;
A. Altomare, M. C. Burla, M. Camalli, G. L. Cascarano, C. Giacovazzo, A.
Guagliardi, A. G. G. Moliterni, G. Polidori, R. Spagna: SIR97: a new tool for
crystal structure determination and refinement; J. Appl. Crystallogr. 1999,
32, 115-119.
;
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       omega-scan
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0328089
_diffrn_orient_matrix_UB_12      -0.0100970
_diffrn_orient_matrix_UB_13      0.1208435
_diffrn_orient_matrix_UB_21      0.0110118
_diffrn_orient_matrix_UB_22      0.0437405
_diffrn_orient_matrix_UB_23      0.0277488
_diffrn_orient_matrix_UB_31      -0.1265365
_diffrn_orient_matrix_UB_32      0.0011885
_diffrn_orient_matrix_UB_33      0.0053953
_diffrn_radiation_collimation    0.20
_diffrn_radiation_monochromator  'MONTEL, graded multilayered X-ray optics'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6044
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.24
_diffrn_source_current           55.00
_diffrn_source_power             3.025
_diffrn_source_type              'FR 591 generator'
_diffrn_source_voltage           55.00
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.09112(5)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.116
_refine_diff_density_min         -0.155
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         3283
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0510P)^2^+0.1291P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.1014
_reflns_number_gt                2583
_reflns_number_total             3283
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp7097526-file002.cif
_cod_data_source_block           ln021
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1504356