Information card for entry 1565722

Structure parameters

• Formula: C14 H16 Br2 N2 Zn
• Calculated formula: C14 H16 Br2 N2 Zn
• SMILES: [Zn]1(Br)(Br)[n]2ccccc2C[NH]1[C@H](C)c1ccccc1
• Title of publication: Deciphering preferred geometries of pyridylmethylamines-based complexes: A robust strategy combining NMR, DFT and X-ray
• Authors of publication: Large, Benjamin; Meddeb, Maissa; Pucheta, José Enrique Herbert; Gaucher, Anne; Cordier, Marie; Gosmini, Corinne; Farjon, Jonathan; Auffrant, Audrey; Prim, Damien
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2019
• Journal volume: 498
• Pages of publication: 119070
• a: 9.0139 ± 0.0008 Å
• b: 12.7646 ± 0.001 Å
• c: 13.8 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1587.8 ± 0.2 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 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: 0.0722
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No