Information card for entry 7103783

Structure parameters

• Formula: C20 H28 Cl2 Co2 N12 O4
• Calculated formula: C20 H28 Cl2 Co2 N12 O4
• SMILES: C1CC[N]2[Co]34(CN(=O)=O)(n5c(C(C)=[N]14)nc1[n]5[Co]45(n6c(C(C)=[N]4CCC[N]5=C1C)nc([n]36)C=2C)(CN(=O)=O)Cl)Cl
• Title of publication: A Dicobalt(II) Complex of a Triazolate-Containing Macrocycle reacts with Nitromethane to yield an Organometallic Dicobalt(III) Complex
• Authors of publication: Sally Brooker; Udo Beckmann; Janna D. Ewing
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2003
• a: 6.698 ± 0.003 Å
• b: 10.661 ± 0.004 Å
• c: 18.187 ± 0.008 Å
• α: 90°
• β: 90.375 ± 0.005°
• γ: 90°
• Cell volume: 1298.7 ± 0.9 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 ± 2 K
• Number of distinct elements: 6
• 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: 0.0707
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No