Information card for entry 7232765

Structure parameters

• Common name: disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate
• Chemical name: disodium 2-amino-6-oxo-6,7-dihydro-1H-purine-1,7-diide heptahydrate
• Formula: C5 H17 N5 Na2 O8
• Calculated formula: C5 H3 N5 Na2 O8
• SMILES: c1(nc(c2c(n1)nc[n-]2)[O-])N.[Na+].O.[Na+].O.O.O.O.O.O
• Title of publication: Effect of pressure on slit channels in guanine sodium salt hydrate: a link to nucleobase intermolecular interactions
• Authors of publication: Gaydamaka, Anna A.; Arkhipov, Sergey G.; Zakharov, Boris A.; Seryotkin, Yurii V.; Boldyreva, Elena V.
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 30
• Pages of publication: 4484
• a: 10.5441 ± 0.0007 Å
• b: 11.239 ± 0.007 Å
• c: 10.8819 ± 0.0008 Å
• α: 90°
• β: 101.974 ± 0.006°
• γ: 90°
• Cell volume: 1261.5 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Ambient diffracton pressure: 1800000 kPa
• Number of distinct elements: 5
• 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: 0.1016
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.2012
• Weighted residual factors for all reflections included in the refinement: 0.2201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No