Information card for entry 7020943

Structure parameters

• Formula: C12 H15 Mn O3
• Calculated formula: C12 H15 Mn O3
• SMILES: [Mn]1234(C#[O])(C#[O])(=C(C)OCC)[c]5([cH]4[cH]3[cH]2[cH]15)C
• Title of publication: On the incidence of non-covalent intramolecular interligand interactions on the conformation of carbene complexes: a case study.
• Authors of publication: Lugan, Noël; Fernández, Israel; Brousses, Rémy; Valyaev, Dmitry A.; Lavigne, Guy; Ustynyuk, Nikolai A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 4
• Pages of publication: 898 - 901
• a: 11.1515 ± 0.0002 Å
• b: 7.8616 ± 0.0001 Å
• c: 14.1583 ± 0.0002 Å
• α: 90°
• β: 109.389 ± 0.007°
• γ: 90°
• Cell volume: 1170.84 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 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: 0.013
• Residual factor for significantly intense reflections: 0.013
• Weighted residual factors for significantly intense reflections: 0.0176
• Weighted residual factors for all reflections included in the refinement: 0.0176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No