Information card for entry 4065241

Structure parameters

• Chemical name: 6-bromo-2-ferrocenyl-chromen-4-one
• Formula: C19 H13 Br Fe O2
• Calculated formula: C19 H13 Br Fe O2
• SMILES: Brc1cc2c(oc([c]34[Fe]56789%10%11([cH]%12[cH]6[cH]7[cH]5[cH]8%12)[cH]3[cH]%10[cH]9[cH]4%11)cc2=O)cc1
• 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: 7.3599 ± 0.0002 Å
• b: 15.1457 ± 0.0005 Å
• c: 27.5266 ± 0.0008 Å
• α: 90°
• β: 90.209 ± 0.001°
• γ: 90°
• Cell volume: 3068.39 ± 0.16 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for all reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.0556
• Weighted residual factors for all reflections included in the refinement: 0.0655
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9797
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No