Information card for entry 2018422

Structure parameters

• Common name: formylcymantrene
• Chemical name: tricarbonyl(η^5^-formylcyclopentadienyl)manganese(I)
• Formula: C9 H5 Mn O4
• Calculated formula: C9 H5 Mn O4
• SMILES: [Mn]1234([c]5([cH]1[cH]2[cH]3[cH]45)C=O)(C#[O])(C#[O])C#[O]
• Title of publication: Tricarbonyl(η^5^-formylcyclopentadienyl)manganese(I) and tricarbonyl(η^5^-formylcyclopentadienyl)rhenium(I) containing short π(CO)···π(CO) and π(CO)···π interactions
• Authors of publication: Romanov, Alexander S.; Angles, Gary F.; Antipin, Mikhail Yu.; Timofeeva, Tatiana V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: m69 - m72
• a: 7.9011 ± 0.001 Å
• b: 11.4482 ± 0.0015 Å
• c: 12.4541 ± 0.0012 Å
• α: 90°
• β: 129.22 ± 0.006°
• γ: 90°
• Cell volume: 872.74 ± 0.19 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0206
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for significantly intense reflections: 0.0528
• Weighted residual factors for all reflections included in the refinement: 0.0534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No