Information card for entry 7024998

Structure parameters

• Formula: C58 H88 Fe6 N6 Na3 O30
• Calculated formula: C57 H84 Fe6 N6 Na3 O29
• SMILES: C1(C)c2c(cccc2)O[Fe]2345[N]=1O[Fe]1678[O]3[Fe]39([N](=C(C)c%10c(cccc%10)O3)O5)(O[N]1=C(C)c1c(cccc1)O7)[OH][Fe]135([N](=C(C)c7c(cccc7)O3)O[Fe]37([OH]2)([O]4C)[N](=C(C)c2c(cccc2)O7)O[Fe]2([OH]6)([O]13)([N](=C(C)c1c(cccc1)O2)O5)[O]8C)[O]9C.O.CO.[Na+].O.CO.CO.CO.CO.[Na+].O.CO.[Na+]
• 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: 12.4061 ± 0.0001 Å
• b: 12.4061 ± 0.0001 Å
• c: 28.8478 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3845.16 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for all reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0322
• Weighted residual factors for all reflections included in the refinement: 0.0322
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9647
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No