Information card for entry 2021099

Structure parameters

• Chemical name: Bis(adeninium) hypodiphosphorate
• Formula: C10 H14 N10 O6 P2
• Calculated formula: C10 H14 N10 O6 P2
• SMILES: P(=O)(P(=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: 12.888 ± 0.005 Å
• b: 11.093 ± 0.004 Å
• c: 11.487 ± 0.004 Å
• α: 90°
• β: 101.44 ± 0.03°
• γ: 90°
• Cell volume: 1609.6 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1446
• Weighted residual factors for all reflections included in the refinement: 0.1481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes