Information card for entry 2204120

Structure parameters

• Chemical name: 3-ferrocenylprop-2-enal
• Formula: C13 H12 Fe O
• Calculated formula: C13 H12 Fe O
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)\C=C/C=O)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: 3-Ferrocenylprop-2-enal
• Authors of publication: Imhof, Wolfgang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: m1234 - m1236
• a: 7.9192 ± 0.0002 Å
• b: 11.1648 ± 0.0003 Å
• c: 12.4204 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1098.17 ± 0.05 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0179
• Residual factor for significantly intense reflections: 0.0174
• Weighted residual factors for significantly intense reflections: 0.0506
• Weighted residual factors for all reflections included in the refinement: 0.0512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes