Information card for entry 7013008

Structure parameters

• Common name: 5-Cl
• Formula: C28 H44 B11 Cl Mo2 O6
• Calculated formula: C28 H44 B11 Cl Mo2 O6
• SMILES: [Mo]1234(C#[O])(C#[O])([cH]5[cH]1[cH]2[cH]4[cH]35)(C#[O])[Cl][Mo]1234(C#[O])(C#[O])(C#[O])[cH]5[cH]1[cH]3[cH]2[cH]45.[CH]1234[B]567([B]892([B]2%101([B]1%113(C)[B]3%12%13([B]%146(C)([B]658(C)[B]5%12%14(C)[B]926(C)[B]%10%11%135C)[B]4713C)C)C)C)C
• 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: 12.599 ± 0.0002 Å
• b: 15.315 ± 0.0003 Å
• c: 19.462 ± 0.0005 Å
• α: 90°
• β: 95.488 ± 0.001°
• γ: 90°
• Cell volume: 3738.05 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No