Information card for entry 4301232

Structure parameters

• Formula: C108 H191 Fe10 N12 O53 P13
• Calculated formula: C108 H180 Fe10 N12 O53 P13
• SMILES: C(C)(C)(C)P1(=[O][Fe]234([n]5ccccc5)OP5(C(C)(C)C)=[O][Fe]67([n]8ccccc8)([OH]3)OP38=[O][Fe]9%10%11([n]%12ccccc%12)OP%12(C(C)(C)C)=[O][Fe]%13%14%15([n]%16ccccc%16)[O]=P(C(C)(C)C)(O)O[Fe]%16%17([O]=P(C(C)(C)C)(O[Fe]%18([n]%19ccccc%19)([O]=P(C(C)(C)C)(O6)O[Fe]6([n]%19ccccc%19)([O]=P(C(C)(C)C)(O[Fe]%19%20([n]%21ccccc%21)([O]=P(C(C)(C)C)(O)O[Fe](O1)([OH]2)([O]=P(C(C)(C)C)(O6)O4)([O]=P(C(C)(C)C)(O[Fe]([n]1ccccc1)(O5)(O%12)([OH]%15)O3)O%19)[OH]%20)[OH]%11)O9)([OH]%18)O8)([O]=P(C(C)(C)C)(O%10)O%16)[OH]%17)O)(OP(C(C)(C)C)(O7)=[O]%13)[OH]%14)O.c1ccccn1.O.O.c1ccccn1.c1ccccn1.c1ccccn1.O.O.O
• Title of publication: Tetra- and Decanuclear Iron(III) Phosphonates: Observance of a Rare P-C Bond Cleavage in a Homogeneous Medium
• Authors of publication: Ramaswamy Murugavel; Nayanmoni Gogoi; Rodolphe Clérac
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 646 - 651
• a: 20.9311 ± 0.0004 Å
• b: 20.9311 ± 0.0004 Å
• c: 17.3409 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7597.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No