Information card for entry 7110704

Structure parameters

• Formula: C12 H29 B9 N3 O Re
• Calculated formula: C12 H29 B9 N3 O Re
• SMILES: [Re]12345(N=O)(C#[N]C(C)(C)C)[C]678([CH]9%101[BH]1%112[BH]2%123[BH]346[BH]467[BH]789[BH]8%101[BH]1%112[BH]%1234[BH]6781)C5=[NH+]C(C)(C)C
• Title of publication: Rhenacarborane complexes with nitrosyl and alkylidene ligands. Structures of the complexes [Re{C(OMe)C6H4Me-4}(NO)(CO)(η5-7,8-C2B9H11)] and [Re(NO)(CNBut){η5,σ-7-CN(H)But-7,8-C2B9H10}]
• Authors of publication: Ellis, Dianne D.; Jelliss, Paul A.; Stone, F. Gordon A.
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 23
• Pages of publication: 2385
• a: 18.6363 ± 0.0029 Å
• b: 11.7568 ± 0.0016 Å
• c: 21.299 ± 0.0061 Å
• α: 90°
• β: 109.11 ± 0.019°
• γ: 90°
• Cell volume: 4409.5 ± 1.6 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: 0.0863
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for all reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections: 1.03
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No