Information card for entry 7034153

Structure parameters

• Formula: C48 H48 Mn4 N12 O12
• Calculated formula: C48 H48 Mn4 N12 O12
• SMILES: C1(c2[n]3[Mn]456(n7c(cc8C(N(C)C)=[O][Mn]9%10([OH][Mn]%11%12%13(n%14c(cc%15C(N(C)C)=[O][Mn]%16([OH]4)(n3c(c2)c2c(cccc2)O%16)([n]%14%15)[OH]%13)c2c(cccc2)O%11)[n]2c(C(N(C)C)=[O]%12)cc(c3c(cccc3)O%10)n92)([n]78)[OH]6)c2c(cccc2)O5)[O]=1)N(C)C
• Title of publication: Solvent dependent reactivities of di-, tetra- and hexanuclear manganese complexes: syntheses, structures and magnetic properties.
• Authors of publication: Yang, Hua; Cao, Fan; Li, Dacheng; Zeng, Suyuan; Song, You; Dou, Jianmin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 14
• Pages of publication: 6620 - 6629
• a: 22.683 ± 0.002 Å
• b: 22.683 ± 0.002 Å
• c: 11.5196 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5927 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1603
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1423
• Weighted residual factors for all reflections included in the refinement: 0.1582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No