Information card for entry 7220415

Structure parameters

• Formula: C4 H4 N8
• Calculated formula: C4 H4 N8
• SMILES: n1cn(cn1)/N=N/n1cnnc1
• Title of publication: A charge density study of π-delocalization and intermolecular interactions.
• Authors of publication: Wu, L.-C.; Chung, W.-C.; Wang, C.-C.; Lee, G.-H.; Lu, S.-I.; Wang, Y.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 21
• Pages of publication: 14177 - 14184
• a: 4.9579 ± 0.001 Å
• b: 6.4613 ± 0.0013 Å
• c: 10.181 ± 0.002 Å
• α: 90°
• β: 92.28 ± 0.03°
• γ: 90°
• Cell volume: 325.88 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0333
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No