Information card for entry 4089473

Structure parameters

• Formula: C20 H15 Fe N5 O
• Calculated formula: C20 H15 Fe N5 O
• SMILES: [Fe]12345678([c]9(n%10nnc(c%10)c%10[nH]c(=O)c%11ccccc%11n%10)[cH]1[cH]2[cH]3[cH]49)[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: 5.7252 ± 0.0014 Å
• b: 11.784 ± 0.003 Å
• c: 24.059 ± 0.006 Å
• α: 90°
• β: 92.059 ± 0.004°
• γ: 90°
• Cell volume: 1622.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No