Information card for entry 7027135

Structure parameters

• Common name: CUTERADP
• Chemical name: dihydrogenadenosin-5'-diphosphate(adenosin-5'-diphosphate)(terpyridine) rameate(II)of diaqua(terpyridine)copper(II) hexadeca hydrate.
• Formula: C50 H84 Cu2 N16 O38 P4
• Calculated formula: C50 H48 Cu2 N16 O38 P4
• SMILES: [Cu]123(O[P@](=O)(OP(=O)(O1)[O-])OC[C@H]1O[C@@H](n4c5ncnc(N)c5nc4)[C@H](O)[C@@H]1O)[n]1c(cccc1)c1[n]2c(ccc1)c1[n]3cccc1.[Cu]12([OH2])([OH2])[n]3c(cccc3)c3[n]1c(ccc3)c1[n]2cccc1.P(=O)([O-])(OP(=O)([O-])O)OC[C@H]1O[C@@H](n2c3nc[nH+]c(N)c3nc2)[C@H](O)[C@@H]1O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Supramolecular networks via hydrogen bonding and stacking interactions for adenosine 5′-diphosphate. Synthesis and crystal structure of diaqua(2,2′∶6′,2″-terpyridine)copper(II) [adenosine 5′-diphosphato(3−)](2,2′∶6′,2″-terpyridine)cuprate(II) adenosine 5′-diphosphate(1−) hexadecahydrate and density functional geometry optimization analysis of copper(II)- and zinc(II)-pyrophosphate complexes
• Authors of publication: Cini, Renzo; Pifferi, Claudia
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 5
• Pages of publication: 699
• a: 12.171 ± 0.002 Å
• b: 13.098 ± 0.002 Å
• c: 14.221 ± 0.003 Å
• α: 100.74 ± 0.01°
• β: 104.32 ± 0.02°
• γ: 115.38 ± 0.01°
• Cell volume: 1870.7 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0909
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections: 0.2062
• Weighted residual factors for significantly intense reflections: 0.1429
• Goodness-of-fit parameter for all reflections: 1.108
• Goodness-of-fit parameter for significantly intense reflections: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No