Information card for entry 7024995

Structure parameters

• Formula: C106 H126 Fe6 N8 O24
• Calculated formula: C102 H124 Fe6 N6 O24
• SMILES: [OH]1[Fe]2345[O]6[Fe]789([OH][Fe]%10%11%12([O]%13[Fe]%14%151([O]=C(c1cc(cc(c1)C)C)O[Fe]1%13([O]=C(c%13cc(cc(c%13)C)C)O%10)([N](=C(c%10c(cccc%10)O1)CC)O%14)OC(c1cc(cc(c1)C)C)=[O]%11)[N](=C(c1c(cccc1)O%15)CC)[O]4%12)[O]5[N]7=C(c1c(cccc1)O9)CC)O[N]1=C(c4c(cccc4)O[Fe]61([O]=C(c1cc(cc(c1)C)C)O2)(OC(c1cc(cc(c1)C)C)=[O]8)OC(c1cc(cc(c1)C)C)=[O]3)CC.C([NH+](CC)CC)C.C(C)[NH+](CC)CC
• 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: 14.6892 ± 0.0006 Å
• b: 19.6643 ± 0.0009 Å
• c: 19.2762 ± 0.0009 Å
• α: 90°
• β: 104.153 ± 0.002°
• γ: 90°
• Cell volume: 5399 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1048
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for all reflections: 0.166
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.166
• Goodness-of-fit parameter for all reflections included in the refinement: 0.6354
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No