Information card for entry 2015685

Structure parameters

• Common name: Methyl-1'-carboxy-1-ferrocenebutyrate
• Chemical name: Methyl 4-(1'-carboxyferrocen-1-yl)butyrate
• Formula: C16 H18 Fe O4
• Calculated formula: C16 H18 Fe O4
• Title of publication: Methyl 4-(1'-carboxyferrocen-1-yl)butyrate
• Authors of publication: Pavlović, Gordana; Barišić, Lidija; Čakić Semenčić, Mojca; Rapić, Vladimir
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: m610 - m611
• a: 10.4324 ± 0.0008 Å
• b: 7.5565 ± 0.0005 Å
• c: 18.9837 ± 0.0015 Å
• α: 90°
• β: 102.641 ± 0.007°
• γ: 90°
• Cell volume: 1460.26 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0422
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes