Information card for entry 7111205

Structure parameters

• Common name: 4-amidiniumcarbamoyl-5-hydroxyimidazole perchlorate
• Formula: C5 H8 Cl N5 O6
• Calculated formula: C5 H8 Cl N5 O6
• SMILES: [NH+]1=CNC(C1=O)=C([O-])NC(=[NH2+])N.Cl(=O)(=O)(=O)[O-]
• Title of publication: Novel oxidation products from guanine nucleosides reacted with dimethyldioxirane
• Authors of publication: Davies, R. Jeremy H.; Stevenson, Clarke; Kumar, Shiv; Lyle, Jason; Cosby, Lisa; Malone, John F.; Boyd, Derek R.; Sharma, Narain D.; Hunter, Ann P.; Stein, Bridget K.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 13
• Pages of publication: 1378
• a: 4.825 ± 0.003 Å
• b: 9.812 ± 0.005 Å
• c: 10.052 ± 0.005 Å
• α: 100.444 ± 0.007°
• β: 94.615 ± 0.007°
• γ: 91.416 ± 0.007°
• Cell volume: 466.1 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.093
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No