Information card for entry 4089511

Structure parameters

• Formula: C20 H17 B Mo N6 O2
• Calculated formula: C20 H17 B Mo N6 O2
• SMILES: [Mo]1234([n]5n(ccc5)[BH](n5ccc[n]25)n2[n]1ccc2)(C#[O])([cH]1c2ccccc2[cH]3[cH]41)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: 8.181 ± 0.0003 Å
• b: 9.3249 ± 0.0004 Å
• c: 14.5331 ± 0.0007 Å
• α: 73.16 ± 0.004°
• β: 83.761 ± 0.003°
• γ: 66.326 ± 0.003°
• Cell volume: 971.81 ± 0.08 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0579
• Weighted residual factors for all reflections included in the refinement: 0.0612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No