Information card for entry 2021097

Structure parameters

• Chemical name: Sodium tetrakis(2':3'-isopropylideneadenosine 5'-hypodiphosphate) pentadecahydrate
• Formula: C52 H105 N20 Na O51 P8
• Calculated formula: C52 H79 N20 Na O51 P8
• 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: 39.474 ± 0.009 Å
• b: 6.964 ± 0.002 Å
• c: 18.656 ± 0.005 Å
• α: 90°
• β: 115.18 ± 0.03°
• γ: 90°
• Cell volume: 4641 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1339
• Residual factor for significantly intense reflections: 0.1022
• Weighted residual factors for significantly intense reflections: 0.271
• Weighted residual factors for all reflections included in the refinement: 0.3093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes