Information card for entry 7102557

Structure parameters

• Formula: C8 H7 N3
• Calculated formula: C8 H7 N3
• SMILES: C1(c2ccccc2C(N=1)=N)N
• 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: 8.3777 ± 0.0004 Å
• b: 6.4807 ± 0.0002 Å
• c: 12.9513 ± 0.0005 Å
• α: 90°
• β: 97.793 ± 0.004°
• γ: 90°
• Cell volume: 696.68 ± 0.05 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: 0.0446
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for all reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.0462
• Weighted residual factors for all reflections included in the refinement: 0.0462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0724
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No