Information card for entry 2002918

Structure parameters

• Chemical name: 3,7-diamino-4-nitro-6-hydroxy-8-oxopyrazolo[1,5-a]pyrimidine monohydrate
• Formula: C6 H8 N6 O5
• Calculated formula: C6 H8 N6 O5
• SMILES: O=c1n2nc(N)c(N(=O)=O)c2[nH]c(O)c1N.O
• Title of publication: Crystal and molecular structures of 2-[1-(2-aminoethyl)-2-imidazolidinylidene]-2-nitroacetonitrile (C~7~H~11~N~5~O~2~) and 2,6-diamino-5-hydroxy-3-nitro-4<i>H</i>-pyrazolo[1,5-<i>a</i>]pyrimidin-7-one monohydrate (C~6~H~6~N~6~O~4~·H~2~O) from X-ray, synchrotron and neutron powder diffraction data
• Authors of publication: Chernyshev, Vladimir V.; Fitch, Andrew N.; Sonneveld, Eduard J.; Kurbakov, Alexander I.; Makarov, Vadim A.; Tafeenko, Victor A.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 4
• Pages of publication: 554 - 562
• a: 17.576 ± 0.003 Å
• b: 10.9 ± 0.002 Å
• c: 4.6738 ± 0.0006 Å
• α: 90 ± 0.0001°
• β: 92.867 ± 0.008°
• γ: 90 ± 0.0001°
• Cell volume: 894.3 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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
• Goodness-of-fit parameter for all reflections: 1.75
• Diffraction radiation wavelength: 0.95044 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No