Information card for entry 4076776

Structure parameters

• Formula: C16 H9 Mn O3
• Calculated formula: C16 H9 Mn O3
• SMILES: [Mn]1234([c]56cccc[c]15[c]12[c]4(cccc1)[cH]36)(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: 8.6242 ± 0.0004 Å
• b: 10.2424 ± 0.0004 Å
• c: 29.6826 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2621.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 0.919
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No