Information card for entry 4089502

Structure parameters

• Formula: C24 H18 Cl2 Mo2 O4
• Calculated formula: C24 H18 Cl2 Mo2 O4
• SMILES: [c]12([cH]3[c]45cccc[c]64[cH]1[Mo]12356(C#[O])(C#[O])[Cl][Mo]2345([c]6([cH]2[c]23[c]4(cccc2)[cH]56)C)(C#[O])(C#[O])[Cl]1)C
• 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: 8.076 ± 0.0003 Å
• b: 8.059 ± 0.0003 Å
• c: 19.1911 ± 0.0007 Å
• α: 90°
• β: 113.636 ± 0.003°
• γ: 90°
• Cell volume: 1144.26 ± 0.08 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• 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: 0.0374
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.0636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No