Information card for entry 7000148

Structure parameters

• Formula: C21 H39 B10 N2 O Re
• Calculated formula: C21 H39 B10 N2 O 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]5C(C)(C)C)(C#[O])(C=C6C(C)(C)C)C#[N]c1c(C)cccc1C
• 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: 10.6011 ± 0.0009 Å
• b: 11.5856 ± 0.001 Å
• c: 22.6485 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2781.7 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No