Information card for entry 7000146

Structure parameters

• Formula: C13 H30 B10 N O2 Re
• Calculated formula: C13 H30 B10 N O2 Re
• SMILES: [Re]123456([C]789([BH]%10%111[BH]1%127[BH]7%138[BH]829[BH]29%13[BH]%13%127[BH]7%111[BH]13%10[BH]482[BH]9%1371)[NH]6C(C)(C)C)(C#[O])(C#[O])C=C5C(C)(C)C
• Title of publication: Alkyne coupling at a rhenium-monocarborane substrate: synthesis of Re,B-eta2:sigma-butadienyl complexes.
• Authors of publication: Du, Shaowu; Kautz, Jason A.; McGrath, Thomas D.; Stone, F Gordon A
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 22
• Pages of publication: 3672 - 3680
• a: 7.7063 ± 0.0006 Å
• b: 14.1589 ± 0.0013 Å
• c: 20.4558 ± 0.0015 Å
• α: 90°
• β: 96.992 ± 0.006°
• γ: 90°
• Cell volume: 2215.4 ± 0.3 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: 0.0562
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No