Information card for entry 4311986

Structure parameters

• Common name: Compound gc461y
• Formula: C42 H114 Fe6 N6 Na12 O81
• Calculated formula: C42 H24 Fe6 N6 Na6 O87.01
• SMILES: C1C2[N]34CC(=O)O[Fe]564(OC(=O)C3)OC(=O)O[Fe]34(O6)([N](C6CC7CC(C6)[N]68CC(=O)O[Fe]9%108(O[Fe]8%11([N](C(CC1[N]1%12CC(=O)O[Fe]%13%14%12(OC(=O)C1)OC(=O)O[Fe]1%12(O%14)([N]7(CC(=O)O1)CC(=O)O%12)OC(O%13)=O)C2)(CC(=O)O8)CC(=O)O%11)(OC(=O)O9)OC(O%10)=O)OC(=O)C6)(CC(=O)O3)CC(=O)O4)OC(O5)=O.[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Na+].O.[Na+]
• Title of publication: Pentadecadentate Chelating Ligands as Building Blocks for a {Fe6} Cage with 12 Exo-Coordinated Sodium Cations
• Authors of publication: Geoffrey J. T. Cooper; Hamera Abbas; Paul Kögerler; De-Liang Long; Leroy Cronin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 7266 - 7268
• a: 17.8474 ± 0.0004 Å
• b: 17.8474 ± 0.0004 Å
• c: 18.0638 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4982.99 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0764
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1718
• Weighted residual factors for all reflections included in the refinement: 0.1807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No