Information card for entry 4089475

Structure parameters

• Formula: C73 H61 Cl5 Fe6 N18 Ni O8
• Calculated formula: C73 H61 Cl5 Fe6 N18 Ni O8
• SMILES: [Ni]123([n]4nn([c]56[Fe]789%10%11%12%13([cH]5[cH]7[cH]8[cH]69)[cH]5[cH]%10[cH]%11[cH]%12[cH]%135)cc4c4[n]1nn([c]15[Fe]6789%10%11%12([cH]1[cH]6[cH]7[cH]58)[cH]1[cH]%12[cH]%11[cH]%10[cH]91)c4)([n]1nn([c]45[Fe]6789%10%11%12([cH]4[cH]6[cH]7[cH]58)[cH]4[cH]%12[cH]%11[cH]%10[cH]94)cc1c1[n]2nn([c]24[Fe]56789%10%11([cH]2[cH]5[cH]6[cH]47)[cH]2[cH]%11[cH]%10[cH]9[cH]82)c1)[n]1nn([c]24[Fe]56789%10%11([cH]2[cH]5[cH]6[cH]47)[cH]2[cH]%11[cH]%10[cH]9[cH]82)cc1c1[n]3nn([c]23[Fe]456789%10([cH]2[cH]4[cH]5[cH]36)[cH]2[cH]%10[cH]9[cH]8[cH]72)c1.C(Cl)(Cl)Cl.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• 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: 12.391 ± 0.003 Å
• b: 16.312 ± 0.003 Å
• c: 19.51 ± 0.004 Å
• α: 83.778 ± 0.004°
• β: 75.278 ± 0.003°
• γ: 78.357 ± 0.004°
• Cell volume: 3728.7 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No