Information card for entry 7117663

Structure parameters

• Formula: C28 H27 Cl2 Mn5 O2 P4
• Calculated formula: C28 H27 Cl2 Mn5 O2 P4
• SMILES: [Mn]123456(P7[Mn]89%10%11%12(P%13[Mn]%14%15%16%17(P18)([P]2([Mn]128%187%13[cH]7[cH]1[cH]2[cH]8[cH]%187)[Mn]1278([cH]%13[cH]8[cH]7[cH]2[cH]1%13)(C#[O])C#[O])[cH]1[cH]%17[cH]%16[cH]%15[cH]%141)[cH]1[cH]9[cH]%10[cH]%11[cH]%121)[cH]1[cH]6[cH]5[cH]4[cH]31.ClCCl
• Title of publication: The synthesis of the heterocubane cluster [{CpMn}4(mu3-P)4] as a tetrahedral shaped starting material for the formation of polymeric coordination compounds
• Authors of publication: Sebastian Heinl; Konrad Kiefer; Gabor Balazs; Claudia Wickleder; Manfred Scheer
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 13474
• a: 11.9099 ± 0.0001 Å
• b: 14.821 ± 0.0001 Å
• c: 17.9552 ± 0.0002 Å
• α: 90°
• β: 106.097 ± 0.001°
• γ: 90°
• Cell volume: 3045.13 ± 0.05 ų
• Cell temperature: 123.05 ± 0.1 K
• Ambient diffraction temperature: 123.05 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0329
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0561
• Weighted residual factors for all reflections included in the refinement: 0.0572
• Goodness-of-fit parameter for all reflections included in the refinement: 0.867
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No