Synthesis of Partially Hydrogenated Cycloparaphenylenes with Bent and Fused Structures Bearing Armchair Carbon Nanotube-like Connections.
Huang, Changfeng; Li, Shuangjiang; Thakellapalli, Haresh; Farajidizaji, Behzad; Huang, Yiwei; Akhmedov, Novruz G.; Popp, Brian V.; Petersen, Jeffrey L.; Wang, Kung K.; The Journal of organic chemistry 82 (2017) 1166–1174; doi:10.1021/acs.joc.6b02789

data_4032292
_publ_section_title
;
 Synthesis of Partially Hydrogenated Cycloparaphenylenes with Bent and
 Fused Structures Bearing Armchair Carbon Nanotube-like Connections.
;
_journal_issue                   2
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              1166
_journal_page_last               1174
_journal_paper_doi               10.1021/acs.joc.6b02789
_journal_volume                  82
_journal_year                    2017
_chemical_formula_sum            'C41 H32 Cl2 I4 O2'
_chemical_formula_weight         1135.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                105.3356(14)
_cell_angle_beta                 94.3058(15)
_cell_angle_gamma                105.1097(14)
_cell_formula_units_Z            2
_cell_length_a                   11.2972(6)
_cell_length_b                   12.0856(6)
_cell_length_c                   15.7260(8)
_cell_measurement_reflns_used    119
_cell_measurement_temperature    293.(2)
_cell_measurement_theta_max      32.396
_cell_measurement_theta_min      2.988
_cell_volume                     1975.03(18)
_computing_cell_refinement       'APEX2 v2014.7-1 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker AXS D8 Venture fixed-chi'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  Triumph
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26310
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.99
_diffrn_source_type              fine-focus
_exptl_absorpt_coefficient_mu    3.325
_exptl_absorpt_correction_T_max  0.47
_exptl_absorpt_correction_T_min  0.26
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2014/3 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelopiped
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.498
_exptl_crystal_size_mid          0.322
_exptl_crystal_size_min          0.264
_refine_diff_density_max         2.431
_refine_diff_density_min         -1.329
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         9057
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0799P)^2^+4.7069P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1513
_reflns_number_gt                7348
_reflns_number_total             9057
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo6b02789_si_001.cif
_cod_data_source_block           compound_7
_cod_database_code               4032292
_shelx_res_checksum              75184
_shelx_hkl_checksum              9743