Information card for entry 4107500

Structure parameters

• Formula: C46 H36 Co N10 O4 S2
• Calculated formula: C46 H36 Co N10 O4 S2
• SMILES: [n]1(ccc([N](=O)c2ccccc2)cc1)[Co]([n]1ccc(cc1)[N](c1ccccc1)=O)([n]1ccc(cc1)[N](c1ccccc1)=O)([n]1ccc([N](=O)c2ccccc2)cc1)(N=C=S)N=C=S
• Title of publication: Crystal Design of Monometallic Single-Molecule Magnets Consisting of Cobalt-Aminoxyl Heterospins
• Authors of publication: Shinji Kanegawa; Satoru Karasawa; Masataka Maeyama; Motohiro Nakano; Noboru Koga
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 3079 - 3094
• a: 8.9163 ± 0.0003 Å
• b: 20.8603 ± 0.0007 Å
• c: 11.1551 ± 0.0005 Å
• α: 90°
• β: 91.3879 ± 0.0015°
• γ: 90°
• Cell volume: 2074.2 ± 0.14 ų
• Cell temperature: 123.1 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 significantly intense reflections: 0.0394
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No