Information card for entry 2019574

Structure parameters

• Chemical name: Tris(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')iron(II) bis(tricyanomethanide) sesquihydrate
• Formula: C38 H27 Fe N12 O1.5
• Calculated formula: C38 H27 Fe N12 O1.5
• SMILES: [C-](C#N)(C#N)C#N.[C-](C#N)(C#N)C#N.O.O.c12cccc[n]2[Fe]23([n]4c(cccc4)c4cccc[n]24)([n]2c(cccc2)c2cccc[n]32)[n]2c1cccc2
• Title of publication: Low-dimensional compounds containing cyanide groups. XXV. Synthesis, spectroscopic properties and crystal structures of two ionic iron(II) complexes with tricyanomethanide: tris(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')iron(II) bis(tricyanomethanide) and tris(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')iron(II) bis(tricyanomethanide) sesquihydrate
• Authors of publication: Potočňák, Ivan; Váhovská, Lucia; Herich, Peter
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 5
• Pages of publication: 432 - 436
• a: 15.4137 ± 0.0006 Å
• b: 15.4137 ± 0.0006 Å
• c: 27.2718 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5611.2 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 155
• Hermann-Mauguin space group symbol: R 3 2 :H
• Hall space group symbol: R 3 2"
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0606
• Weighted residual factors for all reflections included in the refinement: 0.0613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes