Information card for entry 7011248

Structure parameters

• Chemical name: bis(butadiene) carbonyle manganese
• Formula: C9 H12 Mn O
• Calculated formula: C9 H12 Mn O
• SMILES: [Mn]123456(C#[O])([CH2]=[CH]3[CH]5=[CH2]1)[CH2]=[CH]4[CH]6=[CH2]2
• 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: 7.729 ± 0.003 Å
• b: 7.729 ± 0.003 Å
• c: 7.167 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 428.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.013
• Residual factor for significantly intense reflections: 0.0128
• Weighted residual factors for significantly intense reflections: 0.0328
• Weighted residual factors for all reflections included in the refinement: 0.0328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No