Information card for entry 2218978

Structure parameters

• Chemical name: [3]ferrocenophan-1-one
• Formula: C13 H12 Fe O
• Calculated formula: C13 H12 Fe O
• SMILES: [Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)C(=O)CC[c]15[cH]6[cH]7[cH]8[cH]91
• Title of publication: [3]Ferrocenophan-1-one
• Authors of publication: Štěpnička, Petr; Císařová, Ivana
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: m1061
• a: 5.7745 ± 0.0001 Å
• b: 7.3303 ± 0.0002 Å
• c: 22.8596 ± 0.0006 Å
• α: 90°
• β: 93.242 ± 0.002°
• γ: 90°
• Cell volume: 966.07 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0406
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.312
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes