Information card for entry 2006413

Structure parameters

• Chemical name: trans-Tetrachloro-[4-(2-(phenylamino)pyridinium)butoxo-O] (tetrahydrofuran-O)zirconium(IV)
• Formula: C19 H26 Cl4 N2 O2 Zr
• Calculated formula: C19 H26 Cl4 N2 O2 Zr
• SMILES: [Zr](Cl)(Cl)(Cl)(Cl)(OCCCC[n]1c(cccc1)Nc1ccccc1)O1CCCC1
• Title of publication: A Tetrahydrofuran Ring-Opening Product: <i>trans</i>-Tetrachloro{4-[2-(phenylamino)pyridinio]butoxido-<i>O</i>}(tetrahydrofuran-<i>O</i>)zirconium(IV)
• Authors of publication: Polamo, Mika; Mutikainen, Ilpo; Leskelä, Markku
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 8
• Pages of publication: 1036 - 1037
• a: 14.251 ± 0.005 Å
• b: 11.548 ± 0.005 Å
• c: 14.28 ± 0.007 Å
• α: 90°
• β: 99.89 ± 0.03°
• γ: 90°
• Cell volume: 2315.1 ± 1.7 ų
• Cell temperature: 193 ± 1 K
• Ambient diffraction temperature: 193 ± 1 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: 0.0609
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for all reflections: 0.1057
• Weighted residual factors for significantly intense reflections: 0.0994
• Goodness-of-fit parameter for all reflections: 1.079
• Goodness-of-fit parameter for significantly intense reflections: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No