Information card for entry 4083237

Structure parameters

• Formula: C18 H24 Fe I2
• Calculated formula: C18 H24 Fe I2
• SMILES: [Fe]12345678([c]9(I)[cH]1[c]2([cH]3[cH]49)C(C)(C)C)[c]1(I)[cH]5[cH]6[c]7([cH]81)C(C)(C)C
• Title of publication: Bulky-Alkyl-Substituted Bis(trifluorovinyl)ferrocenes: Redox-Autocatalytic Formation of Fluorinated Ferrocenophanes
• Authors of publication: Roemer, Max; Heinrich, Darina; Kang, Youn Kyung; Chung, Young Keun; Lentz, Dieter
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 4
• Pages of publication: 1500
• a: 9.7791 ± 0.0003 Å
• b: 17.6134 ± 0.0008 Å
• c: 11.5627 ± 0.0003 Å
• α: 90°
• β: 97.786 ± 0.002°
• γ: 90°
• Cell volume: 1973.24 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No