Information card for entry 7011249

Structure parameters

• Formula: C9 H12 Mn O
• Calculated formula: C9 H12 Mn O
• SMILES: [CH2]1=[CH]2[Mn]34561(C#[O])([CH2]=[CH]4[CH]6=[CH2]3)[CH2]=[CH]25
• Title of publication: How realistic are alternating C‒C-bond lengths in s-cis-1,3-butadiene transition metal complexes?
• Authors of publication: Guido J. Reiß; Stefan Konietzny
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 6
• Pages of publication: 862 - 864
• a: 7.8215 ± 0.0008 Å
• b: 7.8215 ± 0.0008 Å
• c: 7.2234 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 441.9 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 113
• Hermann-Mauguin space group symbol: P -4 21 m
• Hall space group symbol: P -4 2ab
• Residual factor for all reflections: 0.0203
• Residual factor for significantly intense reflections: 0.0202
• Weighted residual factors for significantly intense reflections: 0.0526
• Weighted residual factors for all reflections included in the refinement: 0.0527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No