Information card for entry 7042826

Structure parameters

• Formula: C40 H34 Mn2 O4 P2
• Calculated formula: C40 H34 Mn2 O4 P2
• SMILES: [CH2]1=[CH]2[CH]3=[CH]4C[Mn]1234(C#[O])(C#[O])[P](C#C[P](c1ccccc1)(c1ccccc1)[Mn]1234([CH2]=[CH]1[CH]2=[CH]3C4)(C#[O])C#[O])(c1ccccc1)c1ccccc1
• 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: 11.8159 ± 0.0005 Å
• b: 8.6579 ± 0.0003 Å
• c: 17.7993 ± 0.0008 Å
• α: 90°
• β: 107.439 ± 0.0015°
• γ: 90°
• Cell volume: 1737.19 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0515
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No