Information card for entry 7013005

Structure parameters

• Common name: 3
• Formula: C9 H16 B11 Br Mo O3
• Calculated formula: C9 H16 B11 Br Mo O3
• SMILES: [Mo]1234([Br][B]5678[BH]9%10%11[BH]%12%13%14[CH]%15%16%17[BH]%189%12[BH]9%12%15[BH]%15%19%16[BH]%16%13%17[BH]7%19([BH]6%12%15[BH]5%10%189)[BH]8%11%14%16)(C#[O])(C#[O])(C#[O])[cH]5[cH]1[cH]2[cH]3[cH]45
• Title of publication: Investigation of the synthesis of {Mo(η5-C5H5)(CO)3}+ fragments partnered with the monoanionic carboranes [closo-CB11H11Br]-, [closo-CB11H6Br6]- and [closo-HCB11Me11]- by silver salt metathesis and hydride abstraction
• Authors of publication: Patmore, Nathan J.; Ingleson, Michael J.; Mahon, Mary F.; Weller, Andrew S.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 14
• Pages of publication: 2894 - 2904
• a: 7.641 ± 0.0001 Å
• b: 10.932 ± 0.0002 Å
• c: 11.334 ± 0.0002 Å
• α: 104.839 ± 0.001°
• β: 100.458 ± 0.001°
• γ: 90.201 ± 0.001°
• Cell volume: 898.72 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0346
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No