Information card for entry 4027692

Structure parameters

• Formula: C38 H25 Fe N5 O
• Calculated formula: C38 H25 Fe N5 O
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)NC(=O)c1nc2ccccc2cc1)[c]1(n2nnc(c2)c2ccc3ccc4cccc9ccc2c3c49)[cH]5[cH]6[cH]7[cH]81
• Title of publication: Ion Pair Recognition Receptor Based on an Unsymmetrically 1,1'-Disubstituted Ferrocene-Triazole Derivative
• Authors of publication: Francisco Otón; María del Carmen González; Arturo Espinosa; Carmen Ramírez de Arellano; Alberto Tárraga; Pedro Molina
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 10083 - 10092
• a: 9.7002 ± 0.0003 Å
• b: 13.0829 ± 0.0003 Å
• c: 21.7792 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2763.93 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No