Information card for entry 4340718

Structure parameters

• Formula: C20 H22 Cl2 Co N6
• Calculated formula: C20 H22 Cl2 Co N6
• SMILES: [Co]12(Cl)(Cl)[n]3n(ccc3)c3[n]1c(n1[n]2ccc1)cc(c3)C#CCCCCC.N#CC
• Title of publication: Single-Molecule Magnetism in a Pentacoordinate Cobalt(II) Complex Supported by an Antenna Ligand.
• Authors of publication: Rajnák, Cyril; Titiš, Ján; Fuhr, Olaf; Ruben, Mario; Boča, Roman
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 16
• Pages of publication: 8200 - 8202
• a: 13.4069 ± 0.0005 Å
• b: 11.8836 ± 0.0004 Å
• c: 15.0811 ± 0.0006 Å
• α: 90°
• β: 114.32 ± 0.003°
• γ: 90°
• Cell volume: 2189.53 ± 0.15 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• 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: 0.0274
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No