Information card for entry 2232232

Structure parameters

• Chemical name: [6-(Hydroxymethyl)pyridin-2-yl]methyl ferrocene-1-carboxylate
• Formula: C18 H17 Fe N O3
• Calculated formula: C18 H17 Fe N O3
• SMILES: [Fe]12345678([cH]9[cH]8[cH]4[cH]2[cH]79)[c]2(C(=O)OCc4nc(ccc4)CO)[cH]1[cH]3[cH]6[cH]52
• Title of publication: [6-(Hydroxymethyl)pyridin-2-yl]methyl ferrocene-1-carboxylate
• Authors of publication: Auzias, Mathieu; Süss-Fink, Georg; Therrien, Bruno
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: m1618
• a: 7.5477 ± 0.0003 Å
• b: 7.5477 ± 0.0003 Å
• c: 53.351 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3039.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 0.862
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes