Information card for entry 7003619

Structure parameters

• Formula: C73 H103 Fe8 N7 O31
• Calculated formula: C69 H87 Fe8 N7 O27
• SMILES: [Fe]12345[O]6[Fe]789%10[O]=C(C)O[Fe]%11%12%13([N]%14(CC[O]%11[Fe]%11%15%16%17[O]=C(C)O[Fe]%18%19%20([N]%21(CC[O]%18[Fe]%18%22%23([O]1CCN(CC6)CC[O]2%11)Oc1ccccc1C(=[N]%18O[Fe]126([N](CC[O]1[Fe]([O]%19CC%21)([O]%12CC%14)([O]3%17%20)([O]4%10%13)[O]5%236)(CC[O]72)CCO)[O]=C(O%22)C)c1ccccc1)CCO)O[N]%16=C(c1c(O%15)cccc1)c1ccccc1)CCO)O[N]9=C(c1c(O8)cccc1)c1ccccc1
• Title of publication: Polymetallic clusters of iron(iii) with derivatised salicylaldoximes
• Authors of publication: Gass, Ian A.; Milios, Constantinos J.; Collins, Anna; White, Fraser J.; Budd, Laura; Parsons, Simon; Murrie, Mark; Perlepes, Spyros P.; Brechin, Euan K.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 15
• Pages of publication: 2043 - 2053
• a: 16.2363 ± 0.0005 Å
• b: 17.6493 ± 0.0006 Å
• c: 18.6823 ± 0.0006 Å
• α: 108.435 ± 0.002°
• β: 98.275 ± 0.002°
• γ: 105.15 ± 0.002°
• Cell volume: 4749.9 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1049
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections: 0.16
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 0.6171
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No