Information card for entry 7226705

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[cH]5[cH]6[cH]7[c]81/C=C/C(=O)c1ccccc1O
• 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: 10.8724 ± 0.0003 Å
• b: 11.7198 ± 0.0004 Å
• c: 11.7222 ± 0.0004 Å
• α: 90°
• β: 104.078 ± 0.003°
• γ: 90°
• Cell volume: 1448.81 ± 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: 0.0417
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No