Information card for entry 4089509

Structure parameters

• Formula: C20 H16 Mo O6
• Calculated formula: C20 H16 Mo O6
• SMILES: [Mo]123456([cH]7[cH]1[cH]3c1c7cccc1)([cH]1[cH]5[cH]4[c]2(C(=O)OC)[c]61C(=O)OC)(C#[O])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: 13.4278 ± 0.0004 Å
• b: 9.6691 ± 0.0006 Å
• c: 13.901 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1804.83 ± 0.14 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No