Information card for entry 7050933

Structure parameters

• Formula: C26 H16 Mo O2
• Calculated formula: C26 H16 Mo O2
• SMILES: [Mo]123456(C#[O])(C#[O])(C7[c]81[cH]2ccc1c8c2c(cccc72)cc1)[cH]1[c]26[c]5([cH]4[cH]31)cccc2
• Title of publication: Exocyclic coordination of the η3-fluorenyl, η3-cyclopenta[def]phenanthrenyl and η3-8,9-dihydrocyclopenta[def]phenanthrenyl anions: X-ray crystal structures, NMR fluxionality and theoretical studies
• Authors of publication: Maria J. Calhorda; Isabel S. Gonçalves; Brian J. Goodfellow; Eberhardt Herdtweck; Carlos C. Romão; Beatriz Royo; Luís F. Veiros
• Journal of publication: New J. Chem.
• Year of publication: 2002
• Journal volume: 26
• Journal issue: 11
• Pages of publication: 1552 - 1558
• a: 9.76 ± 0.0008 Å
• b: 10.8026 ± 0.001 Å
• c: 17.744 ± 0.002 Å
• α: 90°
• β: 95.899 ± 0.01°
• γ: 90°
• Cell volume: 1860.9 ± 0.3 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0249
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections included in the refinement: 0.0598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No