Information card for entry 7005510

Structure parameters

• Formula: C18 H18 Fe O4
• Calculated formula: C18 H18 Fe O4
• SMILES: C(=O)(OC[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2(COC(=O)C=C)[cH]1[cH]6[cH]7[cH]82)C=C
• Title of publication: Ferrocene-containing [2]- and [3]rotaxanes. Preparation via an end-capping cross-metathesis reaction and electrochemical properties
• Authors of publication: Suzaki, Yuji; Osakada, Kohtaro
• Journal of publication: Dalton Transactions
• Year of publication: 2007
• Journal issue: 23
• Pages of publication: 2376
• a: 22.261 ± 0.005 Å
• b: 7.449 ± 0.003 Å
• c: 11.557 ± 0.003 Å
• α: 90°
• β: 119.668 ± 0.015°
• γ: 90°
• Cell volume: 1665.2 ± 0.9 ų
• Cell temperature: 298.1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for all reflections included in the refinement: 0.0552
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No