Information card for entry 7042828

Structure parameters

• Formula: C8 H7 Mn O3
• Calculated formula: C8 H7 Mn O3
• SMILES: [Mn]1234([CH2]=[CH]1[CH]2=[CH]3C4)(C#[O])(C#[O])C#[O]
• Title of publication: Delocalized and Localized Donating- Accepting Mn-C Interactions in Half-Sandwich Cyclopentadienyl and Pentadienyl Complexes
• Authors of publication: Solís-Huitrón, Josué; Zúñiga-Villarreal, Noé; Martínez-Otero, Diego; Barquera-Lozada, Jose Enrique
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 16.3527 ± 0.0004 Å
• b: 6.1392 ± 0.0002 Å
• c: 16.3852 ± 0.0004 Å
• α: 90°
• β: 95.744 ± 0.001°
• γ: 90°
• Cell volume: 1636.69 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0449
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No