Information card for entry 2220271

Structure parameters

• Chemical name: Diaqua(1,4,7,10,13-pentaoxacyclopentadecane)iron(II) bis(μ-<i>cis</i>-1,2-dicyano-1,2-ethylenedithiolato)bis[(<i>cis</i>- 1,2-dicyano-1,2-ethylenedithiolato)ferrate(III)] 1,4,7,10,13-pentaoxacyclopentadecane disolvate
• Formula: C46 H64 Fe3 N8 O17 S8
• Calculated formula: C46 H64 Fe3 N8 O17 S8
• SMILES: C1(S[Fe]23(SC(C#N)=C(C#N)[S]2[Fe]24(SC(C#N)=C(C#N)[S]32)SC(C#N)=C(S4)C#N)SC=1C#N)C#N.[O]12CC[O]3[Fe]452([O](CC[O]5CC3)CC[O]4CC1)([OH2])[OH2].O1CCOCCOCCOCCOCC1.C1COCCOCCOCCOCCO1
• Title of publication: Diaqua(1,4,7,10,13-pentaoxacyclopentadecane)iron(II) bis(μ-<i>cis</i>-1,2-dicyano-1,2-ethylenedithiolato)bis[(<i>cis</i>-1,2-dicyano-1,2-ethylenedithiolato)ferrate(III)] 1,4,7,10,13-pentaoxacyclopentadecane disolvate
• Authors of publication: Yamaguchi, Toshiki; Masaoka, Shigeyuki; Sakai, Ken
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: m1557 - m1558
• a: 13.376 ± 0.004 Å
• b: 15.739 ± 0.004 Å
• c: 30.069 ± 0.008 Å
• α: 90°
• β: 91.6 ± 0.004°
• γ: 90°
• Cell volume: 6328 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0587
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes