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_4022029
_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         'C44 H30 Cl6 O7 '
_chemical_formula_sum            'C44 H30 Cl6 O7'
_chemical_formula_weight         883.43
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2006-05-14
_audit_creation_method           'by CrystalStructure 3.7.0'
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.36(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   14.61(2)
_cell_length_b                   10.187(15)
_cell_length_c                   26.99(4)
_cell_measurement_reflns_used    7475
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3938(11)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.081
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            28432
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.489
_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    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1808.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     544
_refine_ls_number_reflns         2616
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[1.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0507
_reflns_number_gt                2566
_reflns_number_total             8946
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jo0609982si20060518_031620_2.cif
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C44 H30 Cl6 O7 '
_cod_database_code               4022029