Information card for entry 7203338

Structure parameters

• Formula: C63 H126 Fe7 N3 O33
• Calculated formula: C63 H120 Fe7 N3 O33
• SMILES: C1C[N]2(CC[O]3[Fe]4562[O]2[Fe]789([O]14)[O]1[Fe]43([O]=C(O[Fe]3%101([N](CC[O]93)(CC[O]%10[Fe]13([O]8[Fe]98([N](CC[O]97)(CC[O]8[Fe]2([O]=C(O5)C(C)(C)C)(OC(C(C)(C)C)=[O]6)(OC(=O)C(C)(C)C)[OH2])CCO)([O]=C(O1)C(C)(C)C)OC(C(C)(C)C)=[O]3)(OC(=O)C(C)(C)C)[OH2])CCO)[O]=C(C(C)(C)C)O4)C(C)(C)C)(OC(=O)C(C)(C)C)[OH2])CCO
• Title of publication: Heptanuclear iron(iii) triethanolamine clusters exhibiting ?millennium dome?-like topologies and an octanuclear analogue with ground spin states of S = 5/2 and 0, respectively
• Authors of publication: Jones, Leigh F.; Jensen, Paul; Moubaraki, Boujemaa; Berry, Kevin J.; Boas, John F.; Pilbrow, John R.; Murray, Keith S.
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2006
• Journal volume: 16
• Journal issue: 26
• Pages of publication: 2690
• a: 15.5829 ± 0.0008 Å
• b: 15.5829 ± 0.0008 Å
• c: 20.893 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4393.7 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 159
• Hermann-Mauguin space group symbol: P 3 1 c
• Hall space group symbol: P 3 -2c
• Residual factor for all reflections: 0.1324
• Residual factor for significantly intense reflections: 0.0979
• Weighted residual factors for significantly intense reflections: 0.1623
• Weighted residual factors for all reflections included in the refinement: 0.1751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No