Information card for entry 4107504

Structure parameters

• Chemical name: 6-tert-butylphenyl)-N-oxylamino}pyridine]di(isocyanato-N)cobalt(II)
• Formula: C102 H152 Co N10 O8
• Calculated formula: C102 H152 Co N10 O8
• SMILES: c1cc(cc[n]1[Co]([n]1ccc([N](=O)c2c(C(C)(C)C)cc(cc2C(C)(C)C)C(C)(C)C)cc1)(N=C=O)([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=C=O)[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: 10.3678 ± 0.0005 Å
• b: 12.4883 ± 0.0007 Å
• c: 20.1384 ± 0.0008 Å
• α: 75.1828 ± 0.0014°
• β: 83.049 ± 0.0011°
• γ: 84.746 ± 0.0016°
• Cell volume: 2497.2 ± 0.2 ų
• Cell temperature: 296.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections included in the refinement: 0.2011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No