Information card for entry 7013554

Structure parameters

• Formula: C89 H99 Fe8 N5 O33
• Calculated formula: C89 H99 Fe8 N5 O33
• SMILES: [Fe]12345[O]6[Fe]789([O]%10%11[Fe]%12%13%14([O]%15([Fe]%16%17([O]%13CC[N]%17(CC[O]%13%16)CCO)([O]=C(O7)c7ccccc7)OC(=[O]7)c%16ccccc%16)[Fe]%16%17%18%10[O]3%12[Fe]%13([O]%18CCN(CC[O]3%17)CC[O]%16[Fe]37%15([O]3[Fe]7%11([O]%14CC[N]7(CCO)CC3)([O]=C(O9)c3ccccc3)OC(=[O]8)c3ccccc3)OC(=O)c3ccccc3)(OC(=O)c3ccccc3)([O]=C(O1)c1ccccc1)OC(=[O]4)c1ccccc1)[O]2CC[N]5(CC6)CCO)OC(=O)c1ccccc1.N#CC
• 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: 18.1207 ± 0.001 Å
• b: 27.2142 ± 0.0014 Å
• c: 19.3376 ± 0.001 Å
• α: 90°
• β: 105.881 ± 0.002°
• γ: 90°
• Cell volume: 9172.2 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0741
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No