Polyethylated Triptycene Derivatives
Vered Marks; Moshe Nahmany; Hugo E. Gottlieb; Silvio E. Biali; Journal of Organic Chemistry 67 (2002) 7898–7901; doi:10.1021/jo026206v

data_4022264
_publ_section_title
;
 Polyethylated Triptycene Derivatives
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7898
_journal_page_last               7901
_journal_paper_doi               10.1021/jo026206v
_journal_volume                  67
_journal_year                    2002
_chemical_formula_moiety         'C36 H46'
_chemical_formula_weight         478.76
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_symmetry_cell_setting           triclinic
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Tue Sep 11 11:02:13 2001'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                98.69(2)
_cell_angle_beta                 92.62(3)
_cell_angle_gamma                73.11(2)
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_cell_length_b                   14.810(2)
_cell_length_c                   9.779(1)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    273.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     1430.7(4)
_computing_cell_refinement       'Philips PW1100 Diffractometer Control'
_computing_data_collection       'Philips PW1100 Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      273.2
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_radiation_detector       scintillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  3.11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4585
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.062
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_meas      0.000
_exptl_crystal_description       unknown
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_refine_diff_density_max         -0.28
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_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
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_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3095
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_refine_ls_R_factor_obs          0.0600
_refine_ls_shift/esd_max         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
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_reflns_number_observed          3095
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_cod_data_source_file            jo026206v_s2.cif
_cod_data_source_block           '[O60]_Silvio_P-1'
_cod_depositor_comments
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The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 82 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1       '
_cod_database_code               4022264