Information card for entry 7219407

Structure parameters

• Formula: C16 H16 N4 O2
• Calculated formula: C16 H16 N4 O2
• SMILES: c1(c(c(ccc1)C)C)N/N=C\1C(=C(C(=O)N(C1=O)C)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: 7.3985 ± 0.0005 Å
• b: 7.516 ± 0.0005 Å
• c: 13.5827 ± 0.0009 Å
• α: 100.737 ± 0.001°
• β: 93.491 ± 0.001°
• γ: 103.171 ± 0.001°
• Cell volume: 718.32 ± 0.08 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: 0.052
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No