Information card for entry 4332571

Structure parameters

• Formula: C62 H90 Cl2 Fe10 N6 O30
• Calculated formula: C62 H90 Cl2 Fe10 N6 O30
• SMILES: c12c(cccc1)C(=[NH][Fe]134([O](C)[Fe]567([O]84[Fe]49%10([O]1(C)[Fe]1%11(Oc%12c(cccc%12)C(=[NH]1)OC)([O]3C)[O]19[Fe]3([O]9%12[Fe]%13%14%15([NH]=C(c%16c(cccc%16)O%14)OC)[O](C)[Fe]%149([NH]=C(c9c(cccc9)O%14)OC)([O]3C)[O]([Fe]391%12[O]14[Fe]8(Cl)([O]6C)([O]9C)[O]([Fe]41([NH]=C(c1c(cccc1)O4)OC)([O]%153C)[O]%13C)C)C)(Cl)([O]%10C)[O]%11C)[O]7C)[NH]=C(c1c(cccc1)O5)OC)O2)OC
• 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: 10.7152 ± 0.0003 Å
• b: 12.7086 ± 0.0003 Å
• c: 16.3521 ± 0.0006 Å
• α: 110.146 ± 0.0011°
• β: 101.814 ± 0.0011°
• γ: 92.868 ± 0.002°
• Cell volume: 2028.54 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0797
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No