Information card for entry 1514468

Structure parameters

• Formula: C108 H116 Br6 Co4 N11 O16
• Calculated formula: C108 H116 Br6 Co4 N11 O16
• SMILES: [Co]12345Oc6ccc(Br)cc6C=[N]5[C@@H](C[O]1[Co]15([O]6[Co]789(Oc%10c(cc(Br)cc%10)C=[N]7[C@@H](C[O]59)c5ccccc5)Oc5c(C=[N]8[C@H](c7ccccc7)C6)cc(Br)cc5)([O]5[Co]678(Oc9ccc(Br)cc9C=[N]8[C@@H](C5)c5ccccc5)[O]1C[C@H]([N]6=Cc1c(O7)ccc(Br)c1)c1ccccc1)[O]2C[C@H]([N]4=Cc1cc(Br)ccc1O3)c1ccccc1)c1ccccc1.O=CN(C)C.N(C)(C=O)C.O=CN(C)C.O=CN(C)C.[NH+](CC)(CC)CC
• Title of publication: Zero-field slow magnetic relaxation from single Co(ii) ion: a transition metal single-molecule magnet with high anisotropy barrier
• Authors of publication: Zhu, Yuan-Yuan; Cui, Chang; Zhang, Yi-Quan; Jia, Jun-Hua; Guo, Xiao; Gao, Chen; Qian, Kang; Jiang, Shang-Da; Wang, Bing-Wu; Wang, Zhe-Ming; Gao, Song
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 4
• Pages of publication: 1802
• a: 12.6611 ± 0.0001 Å
• b: 19.0777 ± 0.0001 Å
• c: 47.5848 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11493.8 ± 0.15 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No