Information card for entry 4089510

Structure parameters

• Formula: C17 H27 B9 Mo O2 S
• Calculated formula: C17 H27 B9 Mo O2 S
• SMILES: [Mo]123456(C#[O])([CH]789[BH]%10%11%12[CH]%1317[B]172([S](C)C)[BH]2%143[BH]3%151[BH]1%162[BH]58%14[BH]9%12%16[BH]%1031[BH]%11%137%15)(C#[O])[cH]1[cH]4c2c(c(ccc2C)C)[cH]61
• Title of publication: Toward the Synthesis of Indenyl Molybdenum Compound [(η3-Ind)(η5-Cp)Mo(CO)2]: Modified Compounds and Structure of a Previously Unrecognized Intermediate
• Authors of publication: Honzíček, Jan; Vinklárek, Jaromír; Erben, Milan; Lodinský, Jakub; Dostál, Libor; Padělková, Zdeňka
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 12
• Pages of publication: 3502
• a: 17.6009 ± 0.001 Å
• b: 8.481 ± 0.0003 Å
• c: 14.8301 ± 0.0009 Å
• α: 90°
• β: 95.912 ± 0.005°
• γ: 90°
• Cell volume: 2202 ± 0.2 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0475
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No