Information card for entry 2203283

Structure parameters

• Chemical name: (S,Sp)-2-[4-(1-methylethyl)-4,5-dihydrooxazol-1-yl]ferrocenecarboxylic acid
• Formula: C17 H19 Fe N O3
• Calculated formula: C17 H19 Fe N O3
• SMILES: [Fe]12345678([c]9([c]1([cH]2[cH]3[cH]49)C1=N[C@H](CO1)C(C)C)C(=O)O)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: (<i>S,S</i>~<i>p~</i>)-2-[4-(1-Methylethyl)-4,5-dihydrooxazol-1-yl]ferrocenecarboxylic acid
• Authors of publication: Štěpnička, Petr; Císařová, Ivana
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: m288 - m290
• a: 11.4599 ± 0.0002 Å
• b: 11.4599 ± 0.0002 Å
• c: 11.6864 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1534.77 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes