Information card for entry 2004462

Structure parameters

• Formula: C20 H48 N10 Na4 O31 P4
• Calculated formula: C20 H48 N10 Na4 O31 P4
• SMILES: P(=O)(OC[C@H]1O[C@@H](n2c3ncnc(N)c3nc2)[C@H](O)[C@@H]1O)(OP(=O)(OP(=O)(OP(=O)(OC[C@H]1O[C@@H](n2c3ncnc(N)c3nc2)[C@H](O)[C@@H]1O)[O-])[O-])[O-])[O-].[Na+].[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Tetrasodium <i>P</i>^1^,<i>P</i>^4^-Bis(5'-adenosyl)tetraphosphate Dodecahydrate
• Authors of publication: Watanabe, D.; Ishikawa, M.; Yamasaki, M.; Ozaki, M.; Katayama, T.; Nakajima, H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 2
• Pages of publication: 338 - 340
• a: 12.748 ± 0.002 Å
• b: 20.265 ± 0.003 Å
• c: 8.562 ± 0.002 Å
• α: 90°
• β: 90.38 ± 0.01°
• γ: 90°
• Cell volume: 2211.8 ± 0.7 ų
• Cell temperature: 293 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.054
• Goodness-of-fit parameter for significantly intense reflections: 1.28
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No