Information card for entry 7025989

Structure parameters

• Formula: C14 H10 Cl2 N4 O2
• Calculated formula: C14 H10 Cl2 N4 O2
• SMILES: C1(=N\Nc2cc(c(cc2)Cl)Cl)\C(=O)N(C(=O)C(=C1C)C#N)C
• 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: 8.5409 ± 0.0012 Å
• b: 11.9685 ± 0.0016 Å
• c: 14.529 ± 0.002 Å
• α: 90°
• β: 102.756 ± 0.002°
• γ: 90°
• Cell volume: 1448.5 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.111
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1722
• Weighted residual factors for all reflections included in the refinement: 0.1877
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No