Information card for entry 4311565

Structure parameters

• Formula: C90 H100 Cl6 Mn4 O29 P6
• Calculated formula: C87 H94 Mn4 O29 P6
• SMILES: [Mn]1234([O]5[Mn]678([O]9[Mn]%10([O]1(C)[Mn]59([O]=P(O%10)(c1ccc(OC)cc1)c1ccc(OC)cc1)(OP(=[O]3)(c1ccc(OC)cc1)c1ccc(OC)cc1)[O]=P(O6)(c1ccc(OC)cc1)c1ccc(OC)cc1)([O]28C)([O]=P(O7)(c1ccc(OC)cc1)c1ccc(OC)cc1)[OH]C)[O]=P(O4)(c1ccc(OC)cc1)c1ccc(OC)cc1)OP(=O)(c1ccc(OC)cc1)c1ccc(OC)cc1
• Title of publication: Trapping an Elusive Intermediate in Manganese-Oxo Cubane Chemistry
• Authors of publication: Jian-Zhong Wu; Eric Sellitto; Glenn P. A. Yap; John Sheats; G. Charles Dismukes
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 5795 - 5797
• a: 15.485 ± 0.003 Å
• b: 39.423 ± 0.007 Å
• c: 18.32 ± 0.003 Å
• α: 90°
• β: 113.619 ± 0.003°
• γ: 90°
• Cell volume: 10247 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.1168
• Residual factor for significantly intense reflections: 0.0796
• Weighted residual factors for significantly intense reflections: 0.1748
• Weighted residual factors for all reflections included in the refinement: 0.1889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No