Information card for entry 4076457

Structure parameters

• Formula: C20 H51 B9 N O3 Re
• Calculated formula: C20 H51 B9 N O3 Re
• SMILES: [Re]12(=O)(=O)(=O)[BH]345[C]67([C]89(C)[BH]%10%112[BH]213[BH]135[BH]547[BH]468[BH]69%11[BH]%1021[BH]3546)C.[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: 14.3733 ± 0.001 Å
• b: 11.3361 ± 0.0007 Å
• c: 19.5318 ± 0.0014 Å
• α: 90°
• β: 95.052 ± 0.005°
• γ: 90°
• Cell volume: 3170.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.078
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.194
• Weighted residual factors for all reflections included in the refinement: 0.213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CU-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No