Information card for entry 4089474

Structure parameters

• Formula: C28 H19 Fe N3
• Calculated formula: C28 H19 Fe N3
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)c1nnn(c1)c1ccc2ccc3cccc4c3c2c1cc4)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Preparation, Structural Characterization, Electrochemistry, and Sensing Properties toward Anions and Cations of Ferrocene-Triazole Derivatives
• Authors of publication: Romero, Tomás; Orenes, Raúl A.; Tárraga, Alberto; Molina, Pedro
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 20
• Pages of publication: 5740
• a: 16.1599 ± 0.0016 Å
• b: 11.8083 ± 0.0011 Å
• c: 10.6206 ± 0.001 Å
• α: 90°
• β: 96.503 ± 0.002°
• γ: 90°
• Cell volume: 2013.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0665
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.206
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No