Information card for entry 7020035

Structure parameters

• Formula: C16 H15 N5 O5
• Calculated formula: C16 H15 N5 O5
• SMILES: C1(=O)C(=N\Nc2ccc(cc2N(=O)=O)OC)/C(=C(C(=O)N1CC)C#N)C
• Title of publication: Azo-hydrazone tautomerism observed from UV-vis spectra by pH control and metal-ion complexation for two heterocyclic disperse yellow dyes.
• Authors of publication: Chen, Xiao-Chun; Tao, Tao; Wang, Yin-Ge; Peng, Yu-Xin; Huang, Wei; Qian, Hui-Fen
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 36
• Pages of publication: 11107 - 11115
• a: 6.4252 ± 0.0005 Å
• b: 13.5443 ± 0.0011 Å
• c: 19.5352 ± 0.0016 Å
• α: 90°
• β: 105.364 ± 0.001°
• γ: 90°
• Cell volume: 1639.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0444
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No