Information card for entry 4089505

Structure parameters

• Formula: C18 H16 Mo O2
• Calculated formula: C18 H16 Mo O2
• SMILES: [Mo]123456(C#[O])([cH]7c8c([cH]2[cH]17)c(C)ccc8C)([cH]1[cH]3[cH]6[cH]4[cH]51)C#[O]
• 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: 7.964 ± 0.0005 Å
• b: 17.3059 ± 0.0012 Å
• c: 12.869 ± 0.0003 Å
• α: 90°
• β: 123.465 ± 0.005°
• γ: 90°
• Cell volume: 1479.63 ± 0.17 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• 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: 0.0343
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0576
• Weighted residual factors for all reflections included in the refinement: 0.0627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No