Information card for entry 4505849

Structure parameters

• Chemical name: mer-cis-[N-(2-aminoethyl)-1,3-propanediamine]dinitromethylcobalt(III)
• Formula: C6 H18 Co N5 O4
• Calculated formula: C6 H18 Co N5 O4
• SMILES: [Co]12([NH2]CC[NH]1CCC[NH2]2)(N(=O)=O)(N(=O)=O)C
• 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: 8.0875 ± 0.0011 Å
• b: 11.677 ± 0.003 Å
• c: 12.218 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1153.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P b n 21
• Hall space group symbol: P 2c -2ab
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for all reflections: 0.0556
• Weighted residual factors for all reflections included in the refinement: 0.0522
• Goodness-of-fit parameter for all reflections: 1.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.218
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No