Information card for entry 4030412

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]2[C@H](CC1)C3.I[C@H]1[C@@H]2OC(=O)C[C@H]3[C@@H]2[C@@H](CC1)C3
• 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: 10.1335 ± 0.0003 Å
• b: 6.3717 ± 0.0003 Å
• c: 31.1401 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2010.64 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0311
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0566
• Weighted residual factors for all reflections included in the refinement: 0.0588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No