Information card for entry 4339627

Structure parameters

• Formula: C91 H73 Mn9 N3 O37
• Calculated formula: C91 H73 Mn9 N3 O37
• SMILES: O=N(=O)C12C[O]3[Mn]4567[O]([Mn]89%10%11[O]([Mn]%12%133([O]3[Mn]%14%15%16([O]%11[Mn]%11([O]9[Mn]9([O]7[Mn]7%17([O]6[Mn]6([O]%13[Mn]3([O]=C(O6)c3ccccc3)(OC(=[O]%12)c3ccccc3)([O]=C(O%15)c3ccccc3)O)([O]=C(O%17)c3ccccc3)(OC(=[O]7)c3ccccc3)[n]3ccccc3)([O]=C(O4)c3ccccc3)OC(=[O]9)c3ccccc3)([O]=C(O%11)c3ccccc3)([n]3ccccc3)[OH2])([O]=C(O%16)c3ccccc3)(OC(=[O]%10)c3ccccc3)[O]=C(O%14)c3ccccc3)O)[O]58)C2)C1
• Title of publication: Self-assembly of a Mn9 nanoscopic mixed-valent cluster: synthesis, crystal structure, and magnetic behavior.
• Authors of publication: Mondal, Kartik Chandra; Song, You; Mukherjee, Partha Sarathi
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 23
• Pages of publication: 9736 - 9742
• a: 16.214 ± 0.006 Å
• b: 25.874 ± 0.01 Å
• c: 26.497 ± 0.01 Å
• α: 90°
• β: 94.214 ± 0.007°
• γ: 90°
• Cell volume: 11086 ± 7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.2406
• Residual factor for significantly intense reflections: 0.1072
• Weighted residual factors for significantly intense reflections: 0.2504
• Weighted residual factors for all reflections included in the refinement: 0.309
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No