Information card for entry 7042827

Structure parameters

• Formula: C44 H42 Mn2 O4 P2
• Calculated formula: C44 H42 Mn2 O4 P2
• SMILES: c1(ccccc1)[P](C#C[P](c1ccccc1)(c1ccccc1)[Mn]1234(C[C]1(=[CH]2[C]3(=[CH2]4)C)C)(C#[O])C#[O])([Mn]1234([CH2]=[C]1([CH]2=[C]3(C4)C)C)(C#[O])C#[O])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: 9.5676 ± 0.0004 Å
• b: 10.9197 ± 0.0004 Å
• c: 11.2228 ± 0.0004 Å
• α: 105.947 ± 0.0006°
• β: 112.289 ± 0.0006°
• γ: 104.517 ± 0.0007°
• Cell volume: 956.58 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0243
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.0663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No