Information card for entry 7013555

Structure parameters

• Formula: C40 H84 Fe6 N6 O32
• Calculated formula: C36 H60 Fe6 N6 O24
• SMILES: C1C(=O)O[Fe]2345[N]61CC[O]2[Fe]1278[N](CC(=O)O8)(CC[O]57)CC[O]1[Fe]1578[N](CC[O]28)(CC(=O)O7)CC[O]5[Fe]2578[N](CC(=O)O2)(CC[O]5[Fe]259%10[N](CC(=O)O%10)(CC[O]89)CC[O]2[Fe]289([O]3CC6)[N](CC[O]59)(CC(=O)O8)CC[O]42)CC[O]17
• Title of publication: Preparation and properties of new Fe6 and Fe8 clusters of iron(iii) with tripodal ligands
• Authors of publication: Murugesu, Muralee; Abboud, Khalil A.; Christou, George
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 23
• Pages of publication: 4552
• a: 11.5538 ± 0.0006 Å
• b: 11.5495 ± 0.0006 Å
• c: 22.3761 ± 0.0012 Å
• α: 90°
• β: 104.724 ± 0.002°
• γ: 90°
• Cell volume: 2887.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No