Information card for entry 2021098

Structure parameters

• Chemical name: Bis(adeninium) hypodiphosphorate dihydrate
• Formula: C10 H18 N10 O8 P2
• Calculated formula: C10 H18 N10 O8 P2
• SMILES: P(=O)(P(=O)([O-])O)([O-])O.O.O.[nH+]1cnc2[nH]cnc2c1N.[nH+]1cnc2[nH]cnc2c1N
• Title of publication: Adenosine hypodiphosphate ester, an analogue of ADP: analysis of the adenine‒hypodiphosphate interaction mode in hypodiphosphate nucleotides and adenine salts
• Authors of publication: Otreba, Marta; Budzikur, Daria; Górecki, Łukasz; Ślepokura, Katarzyna A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 5
• Pages of publication: 571 - 583
• a: 10.515 ± 0.002 Å
• b: 11.955 ± 0.002 Å
• c: 7.064 ± 0.002 Å
• α: 90°
• β: 96.62 ± 0.02°
• γ: 90°
• Cell volume: 882.1 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• 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: 0.0552
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes