Information card for entry 4311639

Structure parameters

• Chemical name: cis-(1H,7H-adeninium-κN^9^)chlorobis(ethane-1,2-diamine)cobalt(III) Dichloride Tetrafluoroborate Hydrate
• Formula: C9 H24 B Cl3 Co F4 N9 O
• Calculated formula: C9 H22 B Cl3 Co F4 N9 O
• SMILES: [Co]12(Cl)([n]3c4nc[nH]c(N)c4[nH+]c3)([NH2]CC[NH2]1)[NH2]CC[NH2]2.[Cl-].[Cl-].[B](F)(F)(F)[F-].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: 9.432 ± 0.002 Å
• b: 14.584 ± 0.002 Å
• c: 15.556 ± 0.002 Å
• α: 90°
• β: 103.835 ± 0.014°
• γ: 90°
• Cell volume: 2077.7 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1069
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1758
• Weighted residual factors for all reflections included in the refinement: 0.2043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No