Information card for entry 4332570

Structure parameters

• Formula: C48 H76 Mn8 N4 O28
• Calculated formula: C48 H76 Mn8 N4 O28
• SMILES: [Mn]1234([OH]5[Mn]678([O]9%10[Mn]%115([O]=C(O1)C)([O]3C)[O]([Mn]1%10(Oc3c(cccc3)C(OC)=[NH]1)(OC)[O]([Mn]139([O]56[Mn]69([OH]1[Mn]1(Oc%10c(cccc%10)C(OC)=[NH]1)([O]=C(O6)C)([O]3C)[O]9C)([O]([Mn]15(Oc3c(cccc3)C(OC)=[NH]1)(OC)[O]7C)C)[O]8C)[O]%11C)C)C)[O]2C)Oc1c(cccc1)C(OC)=[NH]4
• Title of publication: High-Nuclearity Manganese and Iron Complexes with the Anionic Ligand Methyl Salicylimidate
• Authors of publication: Godbole, Meenal D.; Roubeau, Olivier; Mills, Allison M.; Kooijman, Huub; Spek, Anthony L.; Bouwman, Elisabeth
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 17
• Pages of publication: 6713 - 6722
• a: 9.753 ± 0.003 Å
• b: 27.559 ± 0.006 Å
• c: 25.86 ± 0.008 Å
• α: 90°
• β: 115.621 ± 0.013°
• γ: 90°
• Cell volume: 6267 ± 3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.1918
• Residual factor for significantly intense reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No