Information card for entry 7226706

Structure parameters

• Formula: C19 H16 Fe O2
• Calculated formula: C19 H16 Fe O2
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[c]8([cH]7[cH]6[cH]51)/C=C/C(=O)c1ccc(O)cc1
• Title of publication: Ferrocenyl Chalcones with Phenolic and Pyridyl Anchors as Potential Sensitizers in Dye-Sensitized Solar Cells
• Authors of publication: Kumar, Abhinav; Chauhan, Ratna; Yadav, Reena; Singh, Ashish Kumar; Trivedi, Manoj; Kociok-Kohn, Gabriele; Rane, Sunit; Gosavi, Suresh
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 11.1055 ± 0.0004 Å
• b: 11.4922 ± 0.0003 Å
• c: 11.4191 ± 0.0004 Å
• α: 90°
• β: 98.713 ± 0.003°
• γ: 90°
• Cell volume: 1440.56 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0531
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No