Information card for entry 7102556

Structure parameters

• Formula: C16 H14 N6
• Calculated formula: C16 H14 N6
• SMILES: NC1=NC(=N)c2c1cccc2
• Title of publication: Diiminoisoindoline: tautomerism, conformations, and polymorphism.
• Authors of publication: Zhang, Zhi-Qin; Njus, Jeffrey M; Sandman, Daniel J; Guo, Chengyun; Foxman, Bruce M; Erk, Peter; van Gelder, Richard
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 7
• Pages of publication: 886 - 887
• a: 10.8323 ± 0.0016 Å
• b: 7.0661 ± 0.0007 Å
• c: 19.696 ± 0.003 Å
• α: 90°
• β: 102.916 ± 0.011°
• γ: 90°
• Cell volume: 1469.4 ± 0.3 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 3
• 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: 0.0571
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for all reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.0463
• Weighted residual factors for all reflections included in the refinement: 0.0463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0812
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No