Information card for entry 1543488

Structure parameters

• Common name: Co(Tpm)2(BPh4)2
• Formula: C72 H66 B2 Co N14
• Calculated formula: C72 H66 B2 Co N14
• SMILES: [Co]1234([n]5n(ccc5)C(n5[n]1ccc5)n1[n]2ccc1)[n]1n(ccc1)C(n1[n]3ccc1)n1[n]4ccc1.N#CC.N#CC.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Trigonal antiprismatic Co(ii) single molecule magnets with large uniaxial anisotropies: importance of Raman and tunneling mechanisms
• Authors of publication: Zhang, Yuan-Zhu; Gómez-Coca, Silvia; Brown, Andrew J.; Saber, Mohamed R.; Zhang, Xuan; Dunbar, Kim R.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 10
• Pages of publication: 6519
• a: 9.7482 ± 0.0008 Å
• b: 17.1636 ± 0.0014 Å
• c: 18.9136 ± 0.0016 Å
• α: 90°
• β: 98.5041 ± 0.0009°
• γ: 90°
• Cell volume: 3129.7 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No