Information card for entry 2009277

Structure parameters

• Chemical name: (2S,4S)-(hydroxymethyl)-2-dioxane-1,3]-ferrocene
• Formula: C15 H18 Fe O3
• Calculated formula: C15 H18 Fe O3
• SMILES: [Fe]([cH]12)([cH]13)([cH]21)([cH]12)([cH]23)([cH]12)([cH]13)([cH]21)([cH]12)[c]23[C@@H]1O[C@@H](CCO1)CO
• Title of publication: [(2<i>S</i>,4<i>S</i>)-4-Hydroxymethyl-1,3-dioxan-2-yl]ferrocene
• Authors of publication: Jerome Chiffre; Eric Manoury; Jean-Claude Daran; Gilbert G. A. Balavoine
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 12
• Pages of publication: 2045 - 2047
• a: 20.521 ± 0.003 Å
• b: 20.521 ± 0.003 Å
• c: 6.1384 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2585 ± 0.6 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 79
• Hermann-Mauguin space group symbol: I 4
• Hall space group symbol: I 4
• Residual factor for all reflections: 0.0268
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for all reflections included in the refinement: 0.0663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No