Information card for entry 7024996

Structure parameters

• Formula: C100 H90 Fe6 N8 O32
• Calculated formula: C100 H90 Fe6 N8 O32
• SMILES: C1(c2ccccc2)=[O][Fe]234(OC(c5ccccc5)=[O][Fe]567(O1)[O]4[Fe]1([O]=C(c4ccccc4)O2)(OC(c2ccccc2)=[O]3)([O]([N]5=Cc2c(c(cc(c2)N(=O)=O)C(C)(C)C)O6)[Fe]2345[O]1[N]1=Cc6c(c(cc(c6)N(=O)=O)C(C)(C)C)O[Fe]681([O]=C(c1ccccc1)O2)OC(c1ccccc1)=[O][Fe]([O]=C(c1ccccc1)O6)(OC(c1ccccc1)=[O]3)([O]=C(c1ccccc1)O4)([O]58)[OH2])OC(c1ccccc1)=[O]7)[OH2].N#CC.N#CC.N#CC.C(#N)C
• Title of publication: Building Fe(III) clusters with derivatised salicylaldoximes.
• Authors of publication: Mason, Kevin; Gass, Ian A.; Parsons, Simon; Collins, Anna; White, Fraser J.; Slawin, Alexandra M. Z.; Brechin, Euan K.; Tasker, Peter A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 10
• Pages of publication: 2727 - 2734
• a: 12.272 ± 0.005 Å
• b: 14.458 ± 0.004 Å
• c: 16.754 ± 0.007 Å
• α: 69.97 ± 0.08°
• β: 71.74 ± 0.08°
• γ: 69.68 ± 0.06°
• Cell volume: 2554 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.1469
• Residual factor for significantly intense reflections: 0.1084
• Weighted residual factors for significantly intense reflections: 0.2984
• Weighted residual factors for all reflections included in the refinement: 0.3458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No