Information card for entry 4302100

Structure parameters

• Formula: C26 H30 Fe N4
• Calculated formula: C26 H30 Fe N4
• SMILES: C(=C(C#N)C#N)(C#N)C#N.[Fe]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[c]1([c]8([c]7([c]6([c]51C)C)C)C)C
• Title of publication: Structures of the Solvated Organic-Based Ferromagnet Decamethylferrocenium Tetracyanoethenide, [FeCp*2].+[TCNE].-.yRCN (R = Me, Et,n-Pr)
• Authors of publication: Joel S. Miller; Peter K. Gantzel; Arnold L. Rheingold; Michelle L. Taliaferro
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 4201 - 4206
• a: 9.7095 ± 0.0012 Å
• b: 14.2142 ± 0.0018 Å
• c: 18.753 ± 0.002 Å
• α: 90°
• β: 113.207 ± 0.002°
• γ: 90°
• Cell volume: 2378.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0603
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No