Information card for entry 1543084

Structure parameters

• Chemical name: 5-Ferrocenylmethyl-2,2-dimethyl-5-(prop-2-ynyl)-1,3-dioxane-4,6-dione
• Formula: C20 H20 Fe O4
• Calculated formula: C20 H20 Fe O4
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]7[c]81CC1(C(=O)OC(OC1=O)(C)C)CC#C
• Title of publication: 5-Ferrocenylmethyl-2,2-dimethyl-5-(prop-2-ynyl)-1,3-dioxane-4,6-dione
• Authors of publication: Naier, Benjamin; Laus, Gerhard; Wurst, Klaus; Schottenberger, Herwig
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 4
• Pages of publication: x160569
• a: 9.8263 ± 0.0004 Å
• b: 7.4617 ± 0.0002 Å
• c: 11.9888 ± 0.0004 Å
• α: 90°
• β: 91.956 ± 0.001°
• γ: 90°
• Cell volume: 878.52 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0235
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections included in the refinement: 0.0521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes