Information card for entry 2015064

Structure parameters

• Chemical name: Dichloro{2-[2-(dimethylammonio)ethyliminomethyl]-4-nitrophenolato}zinc(II) hemihydrate
• Formula: C11 H16 Cl2 N3 O3.5 Zn
• Calculated formula: C11 H16 Cl2 N3 O3.5 Zn
• SMILES: [Zn]1(Cl)(Cl)Oc2c(cc(N(=O)=O)cc2)C=[N]1CC[NH+](C)C.O
• Title of publication: Dichloro{2-[2-(dimethylammonio)ethyliminomethyl]-4-nitrophenolato}zinc(II) in unsolvated and hemihydrate forms
• Authors of publication: You, Zhong-Lu
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: m383 - m385
• a: 12.181 ± 0.002 Å
• b: 12.312 ± 0.002 Å
• c: 12.596 ± 0.002 Å
• α: 66.673 ± 0.001°
• β: 70.632 ± 0.001°
• γ: 69.149 ± 0.001°
• Cell volume: 1580.5 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes