Information card for entry 7013199

Structure parameters

• Formula: C15 H23 Cl2 N3 O2 Zn
• Calculated formula: C15 H23 Cl2 N3 O2 Zn
• SMILES: [Zn]1([N]2(Cc3[n]1c(ccc3)NC(=O)C(C)(C)C)CCOCC2)(Cl)Cl
• Title of publication: Internal hydrogen bonding in tetrahedral and trigonal bipyramidal zinc(II) complexes of pyridine-based ligands
• Authors of publication: Juan C. Mareque Rivas; Emiliano Salvagni; Rafael Torres Martín de Rosales; Simon Parsons
• Journal of publication: Dalton Trans.
• Year of publication: 2003
• Journal issue: 17
• Pages of publication: 3339 - 3349
• a: 10.9906 ± 0.0007 Å
• b: 16.3898 ± 0.001 Å
• c: 20.4387 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3681.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.218
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No