Information card for entry 7110703

Structure parameters

• Formula: C12 H21 B9 N O3 Re
• Calculated formula: C12 H21 B9 N O3 Re
• SMILES: [Re]1234([CH]567[CH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121)(N=O)(C#[O])=C(OC)c1ccc(cc1)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: 6.977 ± 0.003 Å
• b: 10.932 ± 0.0011 Å
• c: 12.6768 ± 0.0008 Å
• α: 96.151 ± 0.007°
• β: 99.368 ± 0.014°
• γ: 95.04 ± 0.02°
• Cell volume: 943 ± 0.4 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: 0.0573
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for all reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections: 1.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No