Information card for entry 2218028

Structure parameters

• Chemical name: 2-<i>exo</i>,5-<i>endo</i>,8,8,10-Pentachlorobornane
• Formula: C10 H13 Cl5
• Calculated formula: C10 H13 Cl5
• SMILES: ClC[C@]12C[C@@H]([C@@H]([C@@]2(C)C(Cl)Cl)C[C@H]1Cl)Cl.ClC[C@@]12C[C@H]([C@H]([C@]2(C)C(Cl)Cl)C[C@@H]1Cl)Cl
• Title of publication: 2-<i>exo</i>,5-<i>endo</i>,8,8,10-Pentachlorobornane
• Authors of publication: Valkonen, Arto; Kolehmainen, Erkki; Nikiforov, Vladimir
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o688
• a: 12.2386 ± 0.0002 Å
• b: 9.0701 ± 0.0001 Å
• c: 23.0822 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2562.25 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0951
• Residual factor for significantly intense reflections: 0.0911
• Weighted residual factors for significantly intense reflections: 0.1897
• Weighted residual factors for all reflections included in the refinement: 0.1913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.255
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes