Information card for entry 4089508

Structure parameters

• Formula: C18 H14 Mo O4
• Calculated formula: C18 H14 Mo O4
• SMILES: [Mo]123456([cH]7[cH]2[cH]1[cH]5[c]67C(=O)OC)([cH]1c2ccccc2[cH]4[cH]31)(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: 13.341 ± 0.0006 Å
• b: 6.291 ± 0.0004 Å
• c: 19.7231 ± 0.0007 Å
• α: 90°
• β: 112.192 ± 0.004°
• γ: 90°
• Cell volume: 1532.7 ± 0.14 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: 0.0338
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0528
• Weighted residual factors for all reflections included in the refinement: 0.0587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No