Information card for entry 2022517

Structure parameters

• Chemical name: Tetrakis(acetonitrile-κ<i>N</i>)bis(pentacyanocyclopentadienido-κ<i>N</i>)iron(II) acetonitrile disolvate
• Formula: C31.6 H17.4 Fe N15.8
• Calculated formula: C31.6 H17.4 Fe N15.8
• Title of publication: Coordination chemistry of polynitriles. Part 9. Decacyanoferrocene revisited. Crystal and molecular structure of <i>cis</i>-[{C~5~(CN)~5~}~2~(MeCN)~4~Fe]
• Authors of publication: Sünkel, Karlheinz; Blockhaus, Tobias
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 2
• a: 11.9972 ± 0.0007 Å
• b: 12.8711 ± 0.0007 Å
• c: 13.0907 ± 0.0008 Å
• α: 62.528 ± 0.002°
• β: 82.929 ± 0.002°
• γ: 77.21 ± 0.002°
• Cell volume: 1748.47 ± 0.18 ų
• Cell temperature: 109 ± 2 K
• Ambient diffraction temperature: 109 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0961
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1477
• Weighted residual factors for all reflections included in the refinement: 0.1627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes