<i>exo</i>,<i>exo</i>-4,4,12,12,16,16-Hexakis(trifluoromethyl)-17-(3,3,3-trifluoro-2-trifluoromethyl-1-azapropenyl)-3,11,17-triazaheptacyclo[12.4.1.1^6,9^.0^2,13^.0^3,11^.0^5,10^.0^15,18^]icos-7-ene formed <i>via</i> novel 1,3-dipolar cycloaddition to quadricyclane
Barlow, M.G.; Pritchard, R.G.; Suliman, N.S.; Tipping, A.E.; Acta Crystallographica Section C 50 (1994) 553–556; doi:10.1107/S0108270193009011

data_2009625
_publ_section_title
;<i>exo</i>,<i>exo</i>-4,4,12,12,16,16-Hexakis(trifluoromethyl)-17-(3,3,3-trifluoro-2-trifluoromethyl-1-azapropenyl)-3,11,17-triazaheptacyclo[12.4.1.1^6,9^.0^2,13^.0^3,11^.0^5,10^.0^15,18^]icos-7-ene
 formed <i>via</i> novel 1,3-dipolar cycloaddition to quadricyclane
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              553
_journal_page_last               556
_journal_paper_doi               10.1107/S0108270193009011
_journal_volume                  50
_journal_year                    1994
_chemical_formula_structural     'C26 H16 F24 N4'
_chemical_formula_sum            'C26 H16 F24 N4'
_chemical_formula_weight         840.40
_chemical_name_systematic
;
Exo,exo-17-(3,3,3-trifluro-2-trifluoromethyl-1-azapropenyl)-
4,4,12,12,16,16-hexakis(trifluoromethyl)-3,11,17-triazaheptacyclo
[12.4.1.1.^6,9^.0^2,13^.0^3,11^ 0^5,10^.0^15,18^]eicos-7-ene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                78.16(4)
_cell_angle_beta                 83.79(4)
_cell_angle_gamma                72.26(5)
_cell_formula_units_Z            4
_cell_length_a                   9.525(8)
_cell_length_b                   12.936(9)
_cell_length_c                   25.831(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      10.78
_cell_measurement_theta_min      9.59
_cell_volume                     2963(4)
_computing_cell_refinement       'Enraf-Nonius/CAD4AJ Diffractometer Control'
_computing_data_collection       'Enraf-Nonius/CAD4AJ Diffractometer Control'
_computing_data_reduction
'TEXSAN: PROCESS (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'PLUTO (Motherwell & Clegg, 1978)'
_computing_publication_material
'TEXSAN: FINISH (Molecular Structure Corporation, 1985)'
_computing_structure_refinement
'TEXSAN: LS (Molecular Structure Corporation, 1985)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
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_diffrn_reflns_theta_min         1.0
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_time  ' 2.5 hours'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.2106
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_description       block
_exptl_crystal_F_000             1664.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.45654
_refine_diff_density_min         -0.34186
_refine_ls_extinction_method     'not applied'
_refine_ls_goodness_of_fit_obs   2.111
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     973
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_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0501
_refine_ls_shift/esd_max         0.0672
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0396
_reflns_number_observed          4988
_reflns_number_total             8397
_reflns_observed_criterion       ' I>2\s(I) '
_cod_data_source_file            hu1061.cif
_cod_data_source_block           U184
_cod_original_cell_volume        2963(3)
_cod_database_code               2009625