Proof for the Concerted Inversion Mechanism in the trans → cis Isomerization of Azobenzene Using Hydrogen Bonding To Induce Isomer Locking
H. M. Dhammika Bandara; Tracey R. Friss; Miriam M. Enriquez; William Isley; Christopher Incarvito; Harry A. Frank; Jose Gascon; Shawn C. Burdette; Journal of Organic Chemistry 75 (2010) 4817–4827; doi:10.1021/jo100866m

data_4025541
_publ_section_title
;
 Proof for the Concerted Inversion Mechanism in the trans \\rightarrow cis
 Isomerization of Azobenzene Using Hydrogen Bonding To Induce Isomer
 Locking
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4817
_journal_page_last               4827
_journal_paper_doi               10.1021/jo100866m
_journal_volume                  75
_journal_year                    2010
_chemical_formula_moiety         'C24 H22 N6 '
_chemical_formula_sum            'C24 H22 N6'
_chemical_formula_weight         394.48
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.328(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   10.1401(11)
_cell_length_b                   13.6843(15)
_cell_length_c                   7.3008(8)
_cell_measurement_reflns_used    8805
_cell_measurement_temperature    223.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     1008.68(19)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 6.85
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10199
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             416.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2301
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0588P)^2^+0.1505P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1294
_reflns_number_gt                1784
_reflns_number_total             2301
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo100866m_si_002.cif
_cod_data_source_block           '_User-defined'
_cod_original_formula_sum        'C24 H22 N6 '
_cod_database_code               4025541