Information card for entry 7052601

Structure parameters

• Formula: C32 H58 Cl6 Fe6 N2 O26
• Calculated formula: C32 H56 Cl6 Fe6 N2 O26
• SMILES: C1(C)=[O][Fe]2345OC(C)=[O][Fe]67([O]8[Fe]9%10%11([O]=C(O[Fe]%128([N](C[C@H]([O]%11%12)C)(C)C)([O]=C(C)O7)OC(C)=[O]6)C)O[Fe]67([O]2[Fe]2([N](C[C@H](C)[O]52)(C)C)([O]=C(C)O4)(OC(C)=[O]7)[O]=C(C)O6)([O]=C(C)O9)OC(C)=[O]%10)(O1)O3.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Hexanuclear Fe(iii) complexes and their thermal decomposition into an undecanuclear species
• Authors of publication: Sañudo, E. C.; Font-Bardia, M.; Solans, X.; Laye, R. H.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2011
• Journal volume: 35
• Journal issue: 4
• Pages of publication: 842
• a: 9.6137 ± 0.0006 Å
• b: 12.1476 ± 0.0007 Å
• c: 12.7323 ± 0.0008 Å
• α: 82.799 ± 0.005°
• β: 80.978 ± 0.005°
• γ: 78.045 ± 0.005°
• Cell volume: 1430.02 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0857
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No