Information card for entry 1502494

Structure parameters

• Formula: C15 H15 I
• Calculated formula: C15 H15 I
• SMILES: I[C@H]1[C@@H]2CC[C@H]([C@H]1C#Cc1ccccc1)C2.I[C@@H]1[C@H]2CC[C@@H]([C@@H]1C#Cc1ccccc1)C2
• Title of publication: Pd(0)-catalyzed iodoalkynation of norbornene scaffolds: the remarkable solvent effect on reaction pathway.
• Authors of publication: Liu, Hui; Chen, Chen; Wang, Limin; Tong, Xiaofeng
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 19
• Pages of publication: 5072 - 5075
• a: 8.0942 ± 0.001 Å
• b: 34.437 ± 0.004 Å
• c: 9.1647 ± 0.0011 Å
• α: 90°
• β: 90.491 ± 0.002°
• γ: 90°
• Cell volume: 2554.5 ± 0.5 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 3
• 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: 0.1035
• Residual factor for significantly intense reflections: 0.0958
• Weighted residual factors for significantly intense reflections: 0.2388
• Weighted residual factors for all reflections included in the refinement: 0.2431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.241
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No