Information card for entry 2236043

Structure parameters

• Chemical name: 1,2,3,4,5,6,7,8,13,13,14,14-Dodecachloro-1,4,4a,4b,5,8,8a,12b- octahydro-1,4:5,8-dimethanotriphenylene
• Formula: C20 H8 Cl12
• Calculated formula: C20 H8 Cl12
• SMILES: [C@@H]12c3ccccc3[C@@H]3[C@H]([C@@H]1[C@]1(C([C@@]2(C(=C1Cl)Cl)Cl)(Cl)Cl)Cl)[C@]1(C([C@@]3(C(=C1Cl)Cl)Cl)(Cl)Cl)Cl.[C@H]12c3ccccc3[C@H]3[C@@H]([C@H]1[C@@]1(C([C@]2(C(=C1Cl)Cl)Cl)(Cl)Cl)Cl)[C@@]1(C([C@]3(C(=C1Cl)Cl)Cl)(Cl)Cl)Cl
• Title of publication: 1,2,3,4,5,6,7,8,13,13,14,14-Dodecachloro-1,4,4a,4b,5,8,8a,12b-octahydro-1,4:5,8-dimethanotriphenylene at 90K
• Authors of publication: Jenkins, Brandon W.; Fronczek, Frank R.; Watkins, Steven F.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2538
• a: 9.6434 ± 0.0001 Å
• b: 15.4287 ± 0.0002 Å
• c: 16.4161 ± 0.0002 Å
• α: 92.1948 ± 0.0006°
• β: 98.2331 ± 0.0007°
• γ: 91.3097 ± 0.0006°
• Cell volume: 2414.53 ± 0.05 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Cell measurement pressure: 101.3 kPa
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes