Information card for entry 4307218

Structure parameters

• Formula: C12 H19 B9 N O3 Re
• Calculated formula: C12 H19 B9 N O3 Re
• SMILES: [O]#C[Re]1234([CH]567[BH]891[BH]1%105[BH]5%116[BH]627[BH]27%11[BH]%11%105[C]581(Cc1[n+](cccc1)C)[BH]149[BH]362[BH]7%1151)(C#[O])C#[O]
• 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: 7.4 ± 0.0002 Å
• b: 15.493 ± 0.0004 Å
• c: 15.3055 ± 0.0004 Å
• α: 90°
• β: 92.328 ± 0.002°
• γ: 90°
• Cell volume: 1753.3 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0477
• Weighted residual factors for all reflections included in the refinement: 0.0514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No