Information card for entry 4086921

Structure parameters

• Chemical name: dimethylsila[1]ferrocenophane
• Formula: C12 H14 Fe Si
• Calculated formula: C12 H14 Fe Si
• SMILES: [Fe]123456789[c]%10([cH]2[cH]3[cH]4[cH]5%10)[Si]([c]26[cH]7[cH]8[cH]9[cH]12)(C)C
• Title of publication: How Strained are [1]Ferrocenophanes?
• Authors of publication: Khozeimeh Sarbisheh, Elaheh; Bhattacharjee, Hridaynath; Cao, My Phan Thuy; Zhu, Jianfeng; Müller, Jens
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 3
• Pages of publication: 614
• a: 15.59 ± 0.002 Å
• b: 10.2595 ± 0.0014 Å
• c: 7.3952 ± 0.001 Å
• α: 90°
• β: 99.78 ± 0.006°
• γ: 90°
• Cell volume: 1165.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0686
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No