Information card for entry 4068072

Structure parameters

• Formula: C23 H23 Fe N3 O3
• Calculated formula: C23 H23 Fe N3 O3
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)COCc1nnn(c1)CC(=O)OCc1ccccc1)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: An Efficient Ferrocene Derivative as a Chromogenic, Optical, and Electrochemical Receptor for Selective Recognition of Mercury(II) in an Aqueous Environment
• Authors of publication: Thakur, Arunabha; Ghosh, Sundargopal
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 3
• Pages of publication: 819
• a: 49.128 ± 0.003 Å
• b: 5.709 ± 0.0003 Å
• c: 36.0273 ± 0.0017 Å
• α: 90°
• β: 125.257 ± 0.003°
• γ: 90°
• Cell volume: 8251.2 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0474
• Weighted residual factors for all reflections included in the refinement: 0.0496
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No