Information card for entry 4505844

Structure parameters

• Chemical name: fac-(diethylenetriamine)tricyanocobalt(III) monohydrate
• Formula: C7 H15 Co N6 O
• Calculated formula: C7 H15 Co N6 O
• SMILES: [Co]12([NH2]CC[NH]1CC[NH2]2)(C#N)(C#N)C#N.O
• Title of publication: Crystal Structures of Neutral Cobalt(III) Complexes: Common Hydrogen-Bonding Patterns Observed in Compounds of Different Molecular Structures
• Authors of publication: Chun, Hyungphil; Bernal, Ivan
• Journal of publication: Crystal Growth & Design
• Year of publication: 2001
• Journal volume: 1
• Journal issue: 2
• Pages of publication: 143
• a: 8.2641 ± 0.001 Å
• b: 13.261 ± 0.003 Å
• c: 10.393 ± 0.002 Å
• α: 90°
• β: 91.93 ± 0.02°
• γ: 90°
• Cell volume: 1138.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for all reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections: 1.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No