Synthesis of Triphenylene-Based Triptycenes via Suzuki-Miyaura Cross-Coupling and Subsequent Scholl Reaction.
Reinhard, Dennis; Rominger, Frank; Mastalerz, Michael; The Journal of organic chemistry 80 (2015) 9342–9348; doi:10.1021/acs.joc.5b01520

data_4036315
_publ_section_title
;
 Synthesis of Triphenylene-Based Triptycenes via Suzuki-Miyaura
 Cross-Coupling and Subsequent Scholl Reaction.
;
_journal_issue                   18
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              9342
_journal_page_last               9348
_journal_paper_doi               10.1021/acs.joc.5b01520
_journal_volume                  80
_journal_year                    2015
_chemical_formula_sum            'C86 H100'
_chemical_formula_weight         1133.65
_chemical_name_common            '3b in manuscript'
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
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_atom_sites_solution_hydrogens   geom
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_cell_angle_gamma                90
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_cell_length_c                   36.709(3)
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_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0926
_diffrn_reflns_av_unetI/netI     0.0890
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         21.035
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_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.053
_exptl_absorpt_correction_T_max  0.9565
_exptl_absorpt_correction_T_min  0.8881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2008). <i>SADABS</i>. University of G\"ottingen, Germany.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.958
_exptl_crystal_description       needle
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         8481
_refine_ls_number_restraints     2638
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.1325
_refine_ls_R_factor_gt           0.0809
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0874P)^2^+3.5925P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                5395
_reflns_number_total             8481
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jo5b01520_si_002.cif
_cod_data_source_block           der9
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4036315
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.964
_shelx_estimated_absorpt_t_max   0.996
_shelx_res_checksum              31362
_shelx_hkl_checksum              70614