Information card for entry 7021363

Structure parameters

• Formula: C28 H46 Fe N O3
• Calculated formula: C28 H46 Fe N O3
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Fe]16782345[c]2([c]8([cH]7[c]6([c]12C)C)C)C)C)C)C)CCCCCCCCCC.N(=O)(=O)[O-]
• Title of publication: Organometallic ionic liquids from alkyloctamethylferrocenium cations: thermal properties, crystal structures, and magnetic properties.
• Authors of publication: Funasako, Yusuke; Inagaki, Takashi; Mochida, Tomoyuki; Sakurai, Toshihiro; Ohta, Hitoshi; Furukawa, Ko; Nakamura, Toshikazu
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 23
• Pages of publication: 8317 - 8327
• a: 8.0742 ± 0.0013 Å
• b: 9.8377 ± 0.0016 Å
• c: 17.596 ± 0.003 Å
• α: 90.473 ± 0.002°
• β: 92.713 ± 0.003°
• γ: 97.649 ± 0.003°
• Cell volume: 1383.5 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No