Information card for entry 1516366

Structure parameters

• Formula: C8 H5 Mn O3
• Calculated formula: C8 H5 Mn O3
• SMILES: [Mn]1234([cH]5[cH]4[cH]3[cH]2[cH]15)(C#[O])(C#[O])C#[O]
• Title of publication: Mutual influence of cyclopentadienyl and carbonyl ligands in cymantrene: QTAIM study.
• Authors of publication: Borissova, Alexandra O.; Antipin, Mikhail Yu; Lyssenko, Konstantin A.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2009
• Journal volume: 113
• Journal issue: 40
• Pages of publication: 10845 - 10851
• a: 10.7512 ± 0.0005 Å
• b: 6.9258 ± 0.0003 Å
• c: 11.6465 ± 0.0005 Å
• α: 90°
• β: 115.794 ± 0.0007°
• γ: 90°
• Cell volume: 780.8 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0315
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections included in the refinement: 0.0705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No