Information card for entry 2240073

Structure parameters

• Chemical name: 4-Methyl-2-oxo-2<i>H</i>-chromen-7-yl ferrocenecarboxylate
• Formula: C21 H16 Fe O4
• Calculated formula: C21 H16 Fe O4
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[c]3([cH]49)C(=O)Oc1cc2oc(=O)cc(c2cc1)C)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Crystal structure of 4-methyl-2-oxo-2<i>H</i>-chromen-7-yl ferrocenecarboxylate
• Authors of publication: Yu, Juan; Gao, Lei-Lei; Huang, Peng; Wang, Dian-Lei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: m369 - m370
• a: 7.8678 ± 0.0011 Å
• b: 20.294 ± 0.004 Å
• c: 11.1455 ± 0.0018 Å
• α: 90°
• β: 108.243 ± 0.014°
• γ: 90°
• Cell volume: 1690.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes