Information card for entry 7000147

Structure parameters

• Formula: C21 H36 B10 N O2 Re
• Calculated formula: C21 H36 B10 N O2 Re
• SMILES: [Re]1234567([C]89%10([B]%11%121([BH]1%132[BH]2%143[BH]348[BH]48%14[BH]%14%132[BH]2%121[BH]19%11[BH]%1034[BH]8%1421)\C(=C/C(C)(C)C)[CH]6=[CH]7c1ccccc1)[NH]5C(C)(C)C)(C#[O])C#[O]
• 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: 11.0404 ± 0.0007 Å
• b: 14.2838 ± 0.0014 Å
• c: 17.573 ± 0.002 Å
• α: 90°
• β: 100.507 ± 0.007°
• γ: 90°
• Cell volume: 2724.8 ± 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: 0.0941
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for all reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.0574
• Goodness-of-fit parameter for all reflections: 1.018
• Goodness-of-fit parameter for significantly intense reflections: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No