Information card for entry 4076456

Structure parameters

• Formula: C31 H35 B9 O3 P Re
• Calculated formula: C31 H35 B9 O3 P Re
• SMILES: [Re]1234([C]567([C]891(C)[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121)C)(C#[O])(C#[O])C#[O].[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 15.6225 ± 0.0004 Å
• b: 7.4327 ± 0.0002 Å
• c: 28.7002 ± 0.001 Å
• α: 90°
• β: 95.433 ± 0.003°
• γ: 90°
• Cell volume: 3317.62 ± 0.17 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 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: 0.04
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CU-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No