Information card for entry 4076455

Structure parameters

• Formula: C18 H47 B9 N O3 Re
• Calculated formula: C18 H47 B9 N O3 Re
• SMILES: [Re]12(=O)(=O)(=O)[BH]345[CH]67[CH]89[BH]%10%112[BH]213[BH]134[BH]4%102[BH]28%11[BH]869[BH]571[BH]3428.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Trioxorhena(VII)carborane Anion and Its Methyl-Substituted Analogue: Synthesis, Structure, DFT, and Catalytic Studies
• Authors of publication: Pichaandi, Kothanda Rama; Fanwick, Phillip E.; Abu-Omar, Mahdi M.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 5
• Pages of publication: 1888
• a: 11.3208 ± 0.0006 Å
• b: 12.0687 ± 0.0008 Å
• c: 12.5154 ± 0.0005 Å
• α: 66.35 ± 0.004°
• β: 78.506 ± 0.004°
• γ: 62.778 ± 0.004°
• Cell volume: 1392.59 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No