Information card for entry 4311641

Structure parameters

• Chemical name: trans-(7H-Adeninato-κN^9^)aquobis(ethane-1,2-diamine)cobalt(III) Hydrogenphosphate Trihydrate
• Formula: C9 H29 Co N9 O8 P
• Calculated formula: C9 H27 Co N9 O8 P
• SMILES: [Co]12([OH2])(n3c4ncnc(N)c4nc3)([NH2]CC[NH2]1)[NH2]CC[NH2]2.P(=O)([O-])([O-])O.O.O.O
• Title of publication: Cobalt(III) Complexes of Monodentate N(9)-Bound Adeninate (ade-), [Co(ade-κN9)Cl(en)2]+ (en = 1,2-Diaminoethane): Syntheses, Crystal Structures, and Protonation Behaviors of the Geometrical Isomers
• Authors of publication: Takayoshi Suzuki; Yoko Hirai; Hideaki Monjushiro; Sumio Kaizaki
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 6435 - 6444
• a: 13.887 ± 0.002 Å
• b: 15.501 ± 0.003 Å
• c: 9.288 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1999.4 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0852
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1223
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No