Information card for entry 4311638

Structure parameters

• Chemical name: cis-Chloro(7H-adenine-κN^9^)bis(ethane-1,2-diamine)cobalt(III) Chloride hemihydrate
• Formula: C9 H22 Cl3 Co N9 O0.5
• Calculated formula: C9 H21 Cl3 Co N9 O0.5
• SMILES: [Co]12(Cl)([n]3c4ncnc(N)c4[nH]c3)([NH2]CC[NH2]1)[NH2]CC[NH2]2.[Cl-].[Cl-].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: 10.4934 ± 0.0019 Å
• b: 12.522 ± 0.002 Å
• c: 13.242 ± 0.002 Å
• α: 90.847 ± 0.015°
• β: 95.685 ± 0.015°
• γ: 96.589 ± 0.014°
• Cell volume: 1719.4 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0988
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1156
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No