Information card for entry 4089470

Structure parameters

• Formula: C23 H22 B F4 Fe2 N3
• Calculated formula: C23 H22 B F4 Fe2 N3
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)c1[n+](nn([c]23[Fe]49%10%11%12%13%14([cH]2[cH]4[cH]9[cH]3%10)[cH]2[cH]%14[cH]%13[cH]%12[cH]%112)c1)C)[cH]1[cH]8[cH]7[cH]6[cH]51.[B](F)(F)(F)[F-]
• 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: 25.228 ± 0.003 Å
• b: 8.8195 ± 0.0009 Å
• c: 9.5685 ± 0.001 Å
• α: 90°
• β: 99.183 ± 0.002°
• γ: 90°
• Cell volume: 2101.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0481
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No