Information card for entry 7013362

Structure parameters

• Formula: C9 H17 B9 Fe O2
• Calculated formula: C9 H17 B9 Fe O2
• SMILES: [Fe]12345(C#[O])(C#[O])([B]678([BH]9%10%11[BH]%12%13%14[BH]%15%16%17[BH]%189%12[CH]%16([CH]7%11%18)[BH]79%17[BH]%11%14%15[BH]6%10%13[BH]87%11[H]9)[H]5)[cH]5[cH]4[cH]3[cH]2[cH]15
• Title of publication: Metallaheteroborane chemistry: Part 16.Part 15: ref. 1. Contrasting metal to heteroborane bonding modes in isoelectronic {MC2B9} and {MAs2B9} clusters. Synthesis and characterisation of [9-{Fe(CO)2(?5-C5H5)}-nido-7,8-C2B9H12], [7-{Fe(CO)2(?5-C5H5)}-nido-7,8-As2B9H10] and [7-{M(CO)2(?7-C7H7)}-nido-7,8-As2B9H10], where M is Mo or W
• Authors of publication: Bould, Jonathan; Kennedy, John D.; Ferguson, George; Tony Deeney, F.; O'Riordan, Gerald M.; Spalding, Trevor R.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 23
• Pages of publication: 4557
• a: 6.8776 ± 0.0004 Å
• b: 9.9354 ± 0.0005 Å
• c: 11.7304 ± 0.0013 Å
• α: 86.065 ± 0.006°
• β: 78.903 ± 0.008°
• γ: 74.073 ± 0.005°
• Cell volume: 756.27 ± 0.11 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0288
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No