Information card for entry 7025988

Structure parameters

• Formula: C15 H12 Cl2 N4 O2
• Calculated formula: C15 H12 Cl2 N4 O2
• SMILES: C1(/C(=C(C(=O)N(C1=O)CC)C#N)C)=N/Nc1cc(c(cc1)Cl)Cl
• Title of publication: The first observation of azo-hydrazone and cis-trans tautomerisms for disperse yellow dyes and their nickel(II) and copper(II) complexes.
• Authors of publication: You, Wei; Zhu, Hao-Yu; Huang, Wei; Hu, Bin; Fan, Ying; You, Xiao-Zeng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 34
• Pages of publication: 7876 - 7880
• a: 7.3689 ± 0.0016 Å
• b: 20.067 ± 0.004 Å
• c: 21.444 ± 0.005 Å
• α: 90°
• β: 94.617 ± 0.004°
• γ: 90°
• Cell volume: 3160.7 ± 1.2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• 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: 0.2379
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 0.667
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No