Information card for entry 4083233

Structure parameters

• Formula: C32 H34 F4 Fe2 O
• Calculated formula: C32 H34 F4 Fe2 O
• SMILES: [Fe]123456789[cH]%10[c]1([cH]2[cH]3[c]4%10[C@@H]1C(C([C@@]([c]25[cH]6[cH]7[c]8([cH]92)C(C)(C)C)([c]23[cH]4[Fe]56789%102([cH]4[cH]5[cH]36)[cH]2[cH]7[cH]8[cH]9[cH]%102)O1)(F)F)(F)F)C(C)(C)C.[Fe]123456789[cH]%10[c]1([cH]2[cH]3[c]4%10[C@H]1C(C([C@]([c]25[cH]6[cH]7[c]8([cH]92)C(C)(C)C)([c]23[cH]4[Fe]56789%102([cH]4[cH]5[cH]36)[cH]2[cH]7[cH]8[cH]9[cH]%102)O1)(F)F)(F)F)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: 11.625 ± 0.003 Å
• b: 11.885 ± 0.003 Å
• c: 11.972 ± 0.003 Å
• α: 94.11 ± 0.006°
• β: 112.635 ± 0.006°
• γ: 113.211 ± 0.005°
• Cell volume: 1353.6 ± 0.6 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 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: 0.0976
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No