Information card for entry 4331054

Structure parameters

• Formula: C8 H11 N O
• Calculated formula: C8 H11 N O
• SMILES: OC(c1ncccc1)(C)C
• Title of publication: Symmetrical Hydrogen Bonds in Iridium(III) Alkoxides with Relevance to Outer Sphere Hydrogen Transfer
• Authors of publication: Nathan D. Schley; Stéphanie Halbert; Christophe Raynaud; Odile Eisenstein; Robert H. Crabtree
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 12313 - 12323
• a: 8.14463 ± 0.00015 Å
• b: 10.9211 ± 0.0002 Å
• c: 8.7179 ± 0.0006 Å
• α: 90°
• β: 107.018 ± 0.008°
• γ: 90°
• Cell volume: 741.49 ± 0.06 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No