Syntheses and Structures of Functionalized [9]Cycloparaphenylenes as Carbon Nanohoops Bearing Carbomethoxy and N-Phenylphthalimido Groups.
Li, Shuangjiang; Huang, Changfeng; Thakellapalli, Haresh; Farajidizaji, Behzad; Popp, Brian V.; Petersen, Jeffrey L.; Wang, Kung K.; Organic letters 18 (2016) 2268–2271; doi:10.1021/acs.orglett.6b00904

data_1555557
_publ_section_title
;
 Syntheses and Structures of Functionalized [9]Cycloparaphenylenes as
 Carbon Nanohoops Bearing Carbomethoxy and N-Phenylphthalimido Groups.
;
_journal_issue                   9
_journal_name_full               'Organic letters'
_journal_page_first              2268
_journal_page_last               2271
_journal_paper_doi               10.1021/acs.orglett.6b00904
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C91 H80 Cl2 O12'
_chemical_formula_weight         1436.45
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                66.9176(15)
_cell_angle_beta                 72.0505(16)
_cell_angle_gamma                77.5633(16)
_cell_formula_units_Z            2
_cell_length_a                   14.0233(8)
_cell_length_b                   16.2794(10)
_cell_length_c                   19.2082(11)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    173.(2)
_cell_measurement_theta_max      27.4569
_cell_measurement_theta_min      2.9305
_cell_volume                     3815.2(4)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker AXS D8 Venture, fixed chi'
_diffrn_measurement_method       'omega scan, PHOTON 100 CMOS'
_diffrn_radiation_monochromator  Triumph
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            51851
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.98
_diffrn_source_type              fine-focus
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/3 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelopiped
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.437
_exptl_crystal_size_mid          0.371
_exptl_crystal_size_min          0.228
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.353
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1088
_refine_ls_number_reflns         15272
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1362
_refine_ls_R_factor_gt           0.0792
_refine_ls_shift/su_max          0.146
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+6.6902P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1880
_reflns_number_gt                9134
_reflns_number_total             15272
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ol6b00904_si_002.cif
_cod_data_source_block           compound_14
_cod_database_code               1555557
_shelx_res_checksum              743