Information card for entry 4303410

Structure parameters

• Formula: C42 H95 Cl6 Mn7 N8 O13
• Calculated formula: C36 H82 Cl6 Mn7 N7 O12
• SMILES: [Mn]12345[O]67[Mn]89%10(Cl)[O]%113[Mn]3%12(Cl)([O]%134[Mn]4%14(Cl)([O]%151[Mn]1%16(Cl)([O]%175[Mn]5%18(Cl)([O]%192[Mn]26(Cl)([O]5CC[N]%18(CC%17)C)[O]8CC[N]2(CC%19)C)[O]1CC[N]%16(CC%15)C)[O]4CC[N]%14(CC%13)C)[O]3CC[N]%12(CC%11)C)[O]9CC[N]%10(CC7)C.[NH+](CC)(CC)CC
• Title of publication: Spin Maximization from S= 11 to S= 16 in Mn7 Disk-Like Clusters: Spin Frustration Effects and Their Computational Rationalization
• Authors of publication: Theocharis C. Stamatatos; Dolos Foguet-Albiol; Katye M. Poole; Wolfgang Wernsdorfer; Khalil A. Abboud; Ted A. O'Brien; George Christou
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 9831 - 9845
• a: 11.1009 ± 0.0007 Å
• b: 19.0949 ± 0.0012 Å
• c: 29.2126 ± 0.0019 Å
• α: 90°
• β: 97.502 ± 0.002°
• γ: 90°
• Cell volume: 6139.2 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.182
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1678
• Weighted residual factors for all reflections included in the refinement: 0.1931
• Goodness-of-fit parameter for all reflections included in the refinement: 0.849
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No