Information card for entry 7117660

Structure parameters

• Formula: C21 H22 Cl2 Mn4 P4
• Calculated formula: C21 H22 Cl2 Mn4 P4
• SMILES: [Mn]123456(P7[Mn]89%10%11%12(P1[Mn]1%13%14%15%16(P2[Mn]2%17%18%197(P81)[cH]1[cH]2[cH]%17[cH]%18[cH]%191)[cH]1[cH]%13[cH]%14[cH]%15[cH]%161)[cH]1[cH]9[cH]%10[cH]%11[cH]%121)[cH]1[cH]3[cH]4[cH]5[cH]61.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: 40.9164 ± 0.0006 Å
• b: 9.3302 ± 0.0001 Å
• c: 27.2353 ± 0.0004 Å
• α: 90°
• β: 116.922 ± 0.002°
• γ: 90°
• Cell volume: 9270.5 ± 0.3 ų
• Cell temperature: 123.1 ± 0.6 K
• Ambient diffraction temperature: 123.1 ± 0.6 K
• Number of distinct elements: 5
• 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: 0.0425
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No