Information card for entry 1548021

Structure parameters

• Common name: W2Co3-1D
• Formula: C60 H76 Co3 N36 O8 W2
• Calculated formula: C60 H76 Co3 N36 O8 W2
• SMILES: [W]1(C#[N][Co]23([O]=CN(C)C)([n]4n(C(n5[n]2ccc5)n2[n]3ccc2)ccc4)[N]#C[W](C#[N][Co]23([N]#C1)([O]=CN(C)C)[n]1n(C(n4[n]2ccc4)n2[n]3ccc2)ccc1)(C#[N][Co]([O]=CN(C)C)([N]#C[W]1(C#[N][Co]23([O]=CN(C)C)([n]4n(C(n5[n]2ccc5)n2[n]3ccc2)ccc4)[N]#C[W](C#[N][Co]23([N]#C1)([O]=CN(C)C)[n]1n(C(n4[n]2ccc4)n2[n]3ccc2)ccc1)(C#N)(C#N)(C#N)(C#N)(C#N)C#N)(C#N)(C#N)(C#N)(C#N)C#N)([O]=CN(C)C)([O]=CN(C)C)[O]=CN(C)C)(C#N)(C#N)(C#N)(C#N)C#N)(C#[N][Co]([O]=CN(C)C)([O]=CN(C)C)([O]=CN(C)C)[O]=CN(C)C)(C#N)(C#N)(C#N)(C#N)C#N.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C
• Title of publication: Enforcing Ising-like magnetic anisotropy <i>via</i> trigonal distortion in the design of a W(v)-Co(ii) cyanide single-chain magnet.
• Authors of publication: Zhang, Yuan-Zhu; Dolinar, Brian S.; Liu, Shihao; Brown, Andrew J.; Zhang, Xuan; Wang, Zhao-Xi; Dunbar, Kim R.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 1
• Pages of publication: 119 - 124
• a: 11.91 ± 0.003 Å
• b: 12.221 ± 0.003 Å
• c: 15.587 ± 0.004 Å
• α: 69.947 ± 0.003°
• β: 81.802 ± 0.003°
• γ: 66.513 ± 0.003°
• Cell volume: 1954.6 ± 0.9 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 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 all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No