Toward Crystalline Molecular Rotors with Linearly Conjugated Diethynyl-Phenylene Rotators and Pentiptycene Stators
Edgar Escalante-Sánchez; Braulio Rodríguez-Molina; Miguel A. Garcia-Garibay; Journal of Organic Chemistry 77 (2012) 7428–7434; doi:10.1021/jo301223q

data_4027455
_publ_contact_author_address
;     
      Chemistry and Biochemistry Department
      University of California Los Angeles
      Charles E. Young Drive East
      Los Angeles, CA 90095
      USA
;
_publ_contact_author_email       mgg@chem.ucla.edu
_publ_contact_author_fax         '310 825 3159'
_publ_contact_author_name        'Miguel A. Garcia-Garibay'
_publ_contact_author_phone       '310 825 3159'
_publ_section_title
;
 Toward Crystalline Molecular Rotors with Linearly Conjugated
 Diethynyl-Phenylene Rotators and Pentiptycene Stators
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7428
_journal_page_last               7434
_journal_paper_doi               10.1021/jo301223q
_journal_volume                  77
_journal_year                    2012
_chemical_formula_moiety         'C84 H54 O4, 2(C H Cl3), 1.32(C H Cl3)'
_chemical_formula_sum            'C87.32 H57.32 Cl9.96 O4'
_chemical_formula_weight         1523.57
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      3.76
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_computing_cell_refinement       'Bruker SAINT'
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_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            53800
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.363
_exptl_absorpt_correction_T_max  0.8989
_exptl_absorpt_correction_T_min  0.8846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Bruker)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.40
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_platon_squeeze_details
;
;
_refine_diff_density_max         0.803
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     551
_refine_ls_number_reflns         10763
_refine_ls_number_restraints     228
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0793
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1623P)^2^+1.9868P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2442
_refine_ls_wR_factor_ref         0.2555
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_reflns_threshold_expression     >2sigma(I)
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_cod_data_source_block           gg2611s-2
_cod_original_cell_volume        4364.8(10)
_cod_database_code               4027455