Information card for entry 4065239

Structure parameters

• Chemical name: (Z)-5-bromo-2-(ferrocenylidene)benzofuran-3-one
• Formula: C19 H13 Br Fe O2
• Calculated formula: C19 H13 Br Fe O2
• SMILES: Brc1cc2C(=O)/C(=C/[c]34[cH]5[Fe]6789%10%113([cH]([cH]59)[cH]46)[cH]3[cH]8[cH]%11[cH]7[cH]%103)Oc2cc1
• Title of publication: Synthesis and Structural Characterization of Ferrocenyl-Substituted Aurones, Flavones, and Flavonols
• Authors of publication: Tiwari, Keshri Nath; Monserrat, Jean-Philippe; de Montigny, Fréderic; Jaouen, Gérard; Rager, Marie-Noelle; Hillard, Elizabeth
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 20
• Pages of publication: 5424
• a: 7.5434 ± 0.0007 Å
• b: 14.7364 ± 0.0017 Å
• c: 13.8726 ± 0.0008 Å
• α: 90°
• β: 99.146 ± 0.008°
• γ: 90°
• Cell volume: 1522.5 ± 0.2 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for all reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.0506
• Weighted residual factors for all reflections included in the refinement: 0.0622
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9735
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No