Information card for entry 4076777

Structure parameters

• Formula: C18 H9 Mn O5
• Calculated formula: C18 H9 Mn O5
• SMILES: [Mn](C1c2ccccc2c2ccccc12)(C#[O])(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis, Characterization, and Thermochemistry of (η1-C13H9)Mn(CO)5and (η5-C13H9)Mn(CO)3
• Authors of publication: Decken, Andreas; MacKay, Andrew J.; Brown, Martin J.; Bottomley, Frank
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 9
• Pages of publication: 2006
• a: 9.2617 ± 0.0004 Å
• b: 25.2882 ± 0.0011 Å
• c: 6.8122 ± 0.0003 Å
• α: 90°
• β: 98.744 ± 0.001°
• γ: 90°
• Cell volume: 1576.95 ± 0.12 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.0822
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 0.803
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No