Novel Crystal Structure, Cis-Trans Isomerization, and Host Property of Meta-Substituted Macrocyclic Azobenzenes with the Shortest Linkers
Yasuo Norikane; Kogorou Kitamoto; Nobuyuki Tamaoki; Journal of Organic Chemistry 68 (2003) 8291–8304; doi:10.1021/jo0341160

data_4022410
_publ_contact_author_address
;
Institute for Materials and Chemical Process
National Institute of Advanced Industrial Science and Technology
1-1 higashi tsukuba ibaraki Japan 305-8565
;
_publ_contact_author_email       n.tamaoki@aist.go.jp
_publ_contact_author_fax         ' +81-298-61-4673'
_publ_contact_author_name        ' Nobuyuki Tamaoki '
_publ_contact_author_phone       ' +81-298-61-4671'
_publ_section_title
;
 Novel Crystal Structure, Cis-Trans Isomerization,
 and Host Property of Meta-Substituted Macrocyclic
 Azobenzenes with the Shortest Linkers
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8291
_journal_page_last               8304
_journal_paper_doi               10.1021/jo0341160
_journal_volume                  68
_journal_year                    2003
_chemical_formula_moiety         'C26 H20 N4 '
_chemical_formula_sum            'C26 H20 N4'
_chemical_formula_weight         388.47
_chemical_name_common
;
cis,cis-[1.1](3,3')-Azobenzenophane
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.009(2)
_cell_length_b                   27.519(3)
_cell_length_c                   8.500(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    243.2
_cell_measurement_theta_max      14.5
_cell_measurement_theta_min      10.1
_cell_volume                     3978.5(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1284
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.64
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     69
_refine_ls_number_reflns         1147
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05600(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1206
_reflns_number_gt                814
_reflns_number_total             1147
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo0341160si20030204_124526_3.cif
_cod_data_source_block           2(c,c)
_cod_original_sg_symbol_H-M      'f d d d'
_cod_original_formula_sum        'C26 H20 N4 '
_cod_database_code               4022410