Information card for entry 7000145

Structure parameters

• Formula: C8 H20 B10 N O3 Re
• Calculated formula: C8 H20 B10 N O3 Re
• SMILES: [Re]12345([C]678([BH]9%101[BH]1%116[BH]6%127[BH]728[BH]28%12[BH]%12%116[BH]6%101[BH]139[BH]472[BH]8%1261)[NH]5C(C)(C)C)(C#[O])(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: 8.6239 ± 0.0007 Å
• b: 14.246 ± 0.002 Å
• c: 15.6634 ± 0.001 Å
• α: 73.562 ± 0.009°
• β: 78.594 ± 0.007°
• γ: 75.626 ± 0.01°
• Cell volume: 1771 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0569
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No