Synthesis and Structure of Cyclic Oligo(p-phenylene oxide)s, - (C~6~H~4~O)~n~ - (n = 6-10)
Daisuke Takeuchi; Itaru Asano; Kohtaro Osakada; Journal of Organic Chemistry 71 (2006) 8614–8617; doi:10.1021/jo0609982

data_4022031
_publ_contact_author_email       kosakada@res.titech.ac.jp
_publ_contact_author_fax         +81-45-924-5224
_publ_contact_author_name        'Kohtaro Osakada'
_publ_contact_author_phone       +81-45-924-5224
_publ_section_title
;
 Synthesis and Structure of Cyclic Oligo(p-phenylene oxide)s,
 - (C~6~H~4~O)~n~ - (n = 6-10)
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8614
_journal_page_last               8617
_journal_paper_doi               10.1021/jo0609982
_journal_volume                  71
_journal_year                    2006
_chemical_formula_moiety         'C61 H51 Cl3 O9 '
_chemical_formula_sum            'C61 H51 Cl3 O9'
_chemical_formula_weight         1034.43
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2006-05-14
_audit_creation_method           'by CrystalStructure 3.7.0'
_cell_angle_alpha                77.94(4)
_cell_angle_beta                 74.87(3)
_cell_angle_gamma                76.71(3)
_cell_formula_units_Z            2
_cell_length_a                   10.566(9)
_cell_length_b                   14.099(11)
_cell_length_c                   19.125(14)
_cell_measurement_reflns_used    6660
_cell_measurement_temperature    113.1
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      3.0
_cell_volume                     2643(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.825
_diffrn_measured_fraction_theta_max 0.825
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15257
_diffrn_reflns_theta_full        27.14
_diffrn_reflns_theta_max         27.14
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_T_max  0.000
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1080.00
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.85
_refine_diff_density_min         -1.75
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.784
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     655
_refine_ls_number_reflns         3493
_refine_ls_R_factor_gt           0.1100
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0400Fo^2^ + 2.0000\s(Fo^2^) + 3.0000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1590
_reflns_number_gt                3493
_reflns_number_total             15257
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo0609982si20060518_031620_4.cif
_cod_original_formula_sum        'C61 H51 Cl3 O9 '
_cod_database_code               4022031