Information card for entry 4307219

Structure parameters

• Formula: C12 H21 B9 N O4 Re
• Calculated formula: C12 H21 B9 N O4 Re
• SMILES: [Re]1234([BH]567[CH]891[BH]1%103[BH]3%11%12[BH]%13%14%15[C]%165(Cc5cccc[nH+]5)([BH]26%13[BH]413%14)[BH]178[BH]9%10%11[BH]%12%15%161)(C#[O])(C#[O])C#[O].OC
• Title of publication: Microwave-Assisted Synthesis of Tricarbonyl Rhenacarboranes: Steric and Electronic Effects on the 1,2 →1,7 Carborane Cage Isomerization
• Authors of publication: Andrea F. Armstrong; John F. Valliant
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 2148 - 2158
• a: 9.4919 ± 0.0002 Å
• b: 12.8949 ± 0.0003 Å
• c: 15.9481 ± 0.0004 Å
• α: 90°
• β: 96.733 ± 0.001°
• γ: 90°
• Cell volume: 1938.54 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0862
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections included in the refinement: 0.0656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No