Information card for entry 1515080

Structure parameters

• Formula: C78 H146 Mn5
• Calculated formula: C78 H146 Mn5
• SMILES: [Mn]1234([MnH6]([Mn]5678[c]9([c]5([cH]6[c]7([cH]89)C(C)(C)C)C(C)(C)C)C(C)(C)C)([Mn]5678[c]9([c]5([cH]6[c]7([cH]89)C(C)(C)C)C(C)(C)C)C(C)(C)C)[Mn]5678[c]9([c]5([cH]6[c]7([cH]89)C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]5([c]3([cH]4[c]1([cH]25)C(C)(C)C)C(C)(C)C)C(C)(C)C.CCCCC.CCCCC
• Title of publication: Reactivity studies on [Cp′MnX(thf)]2: manganese amide and polyhydride synthesis
• Authors of publication: Maekawa, Miyuki; Römelt, Michael; Daniliuc, Constantin G.; Jones, Peter G.; White, Peter S.; Neese, Frank; Walter, Marc D.
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 10
• Pages of publication: 2972
• a: 27.5131 ± 0.0008 Å
• b: 12.7588 ± 0.0004 Å
• c: 25.2896 ± 0.0007 Å
• α: 90°
• β: 114.339 ± 0.002°
• γ: 90°
• Cell volume: 8088.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No