Information card for entry 4030413

Structure parameters

• Formula: C10 H13 I O2
• Calculated formula: C10 H13 I O2
• SMILES: I[C@H]1[C@@H]2OC(=O)C[C@H]3[C@@H]2CC[C@@H]1C3.I[C@@H]1[C@H]2OC(=O)C[C@@H]3[C@H]2CC[C@H]1C3
• Title of publication: Synthetic Studies toward Polytwistane Hydrocarbon Nanorods.
• Authors of publication: Olbrich, Martin; Mayer, Peter; Trauner, Dirk
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 4
• Pages of publication: 2042 - 2055
• a: 6.6232 ± 0.0005 Å
• b: 9.2703 ± 0.0007 Å
• c: 16.0938 ± 0.0016 Å
• α: 90°
• β: 91.834 ± 0.008°
• γ: 90°
• Cell volume: 987.64 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No