Information card for entry 7219408

Structure parameters

• Formula: C17 H18 N4 O2
• Calculated formula: C17 H18 N4 O2
• SMILES: c1(c(c(ccc1)C)C)N/N=C\1C(=C(C(=O)N(C1=O)CC)C#N)C
• Title of publication: A rare case of a dye co-crystal showing better dyeing performance
• Authors of publication: Qian, Hui-Fen; Wang, Yin-Ge; Geng, Jiao; Huang, Wei
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 10
• Pages of publication: 2083
• a: 8.0716 ± 0.0009 Å
• b: 9.9236 ± 0.0012 Å
• c: 11.1322 ± 0.0013 Å
• α: 65.872 ± 0.001°
• β: 80.149 ± 0.002°
• γ: 74.023 ± 0.002°
• Cell volume: 780.6 ± 0.16 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1665
• Weighted residual factors for all reflections included in the refinement: 0.1754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No