Information card for entry 7024991

Structure parameters

• Formula: C44 H44 Cl2 Fe3 N5 O8
• Calculated formula: C44 H44 Cl2 Fe3 N5 O8
• SMILES: [Fe]12([O]3[Fe]4(Cl)([O]([Fe]53(Cl)Oc3c(cccc3)C(=[N]5O1)c1ccccc1)C)Oc1c(cccc1)C(=[N]4O2)c1ccccc1)([n]1ccccc1)([n]1ccccc1)[n]1ccccc1.OC.OC
• 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: 14.2027 ± 0.0003 Å
• b: 18.0542 ± 0.0004 Å
• c: 18.0473 ± 0.0004 Å
• α: 90°
• β: 98.057 ± 0.001°
• γ: 90°
• Cell volume: 4581.98 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0795
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.145
• Weighted residual factors for all reflections included in the refinement: 0.1527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No