Information card for entry 4107503

Structure parameters

• Formula: C102 H152 Co N10 O6 S2
• Calculated formula: C102 H152 Co N10 O6 S2
• SMILES: c1cc(cc[n]1[Co]([n]1ccc(cc1)[N](c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)=O)([n]1ccc([N](=O)c2c(cc(cc2C(C)(C)C)C(C)(C)C)C(C)(C)C)cc1)([n]1ccc([N](=O)c2c(cc(cc2C(C)(C)C)C(C)(C)C)C(C)(C)C)cc1)(N=C=S)N=C=S)[N](c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)=O.O(CC)CC.O(CC)CC
• 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: 10.1796 ± 0.0008 Å
• b: 12.5417 ± 0.0009 Å
• c: 20.2773 ± 0.0015 Å
• α: 75.475 ± 0.002°
• β: 83.843 ± 0.002°
• γ: 83.886 ± 0.002°
• Cell volume: 2483.1 ± 0.3 ų
• Cell temperature: 123.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.2415
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No