Information card for entry 2236039

Structure parameters

• Chemical name: 2,9-Diiodohexacyclo[9.3.1.1^2,6^.1^4,8^.1^9,13^.0^1,8^]octadecane
• Formula: C18 H24 I2
• Calculated formula: C18 H24 I2
• SMILES: I[C@]12C[C@@H]3C[C@H](C1)C[C@]1([C@@]42C[C@@H]2C[C@H](C4)C[C@]1(C2)I)C3
• Title of publication: 2,9-Diiodohexacyclo[9.3.1.1^2,6^.1^4,8^.1^9,13^.0^1,8^]octadecane
• Authors of publication: Ioannou, Savvas; Moushi, Eleni
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2340 - o2341
• a: 6.8912 ± 0.0008 Å
• b: 6.9725 ± 0.0009 Å
• c: 8.9927 ± 0.001 Å
• α: 67.964 ± 0.011°
• β: 74.368 ± 0.01°
• γ: 78.258 ± 0.01°
• Cell volume: 383.16 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• 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 all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes