Information card for entry 2007436

Structure parameters

• Chemical name: 2,5-diamino-dichloropyrazine
• Formula: C4 H4 Cl2 N4
• Calculated formula: C4 H4 Cl2 N4
• SMILES: Nc1nc(Cl)c(nc1Cl)N
• Title of publication: 2,5-Diamino-3,6-dichloropyrazine
• Authors of publication: Barclay, Tosha M.; Cordes, A. Wallace; Oakley, Richard T.; Preuss, Kathryn E.; Zhang, Hongzhou
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 7
• Pages of publication: 1018 - 1019
• a: 3.7582 ± 0.0004 Å
• b: 14.5505 ± 0.0015 Å
• c: 6.2451 ± 0.0006 Å
• α: 90°
• β: 101.162 ± 0.008°
• γ: 90°
• Cell volume: 335.05 ± 0.06 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• 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: 0.033
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.063
• Goodness-of-fit parameter for significantly intense reflections: 1.08
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes