Information card for entry 4348019

Structure parameters

• Common name: [Co(tdmmb)(NCS)2]
• Formula: C25 H21 Co N9 S2
• Calculated formula: C25 H21 Co N9 S2
• SMILES: c1cc2[n]3[Co]456([N](=C(c3c1)C)N(c1[n]6c3c(cc1)ccc1ccc([n]5c31)N([N]4=C2C)C)C)(N=C=S)N=C=S
• Title of publication: Probing the Effect of Axial Ligands on Easy-Plane Anisotropy of Pentagonal-Bipyramidal Cobalt(II) Single-Ion Magnets.
• Authors of publication: Shao, Dong; Zhang, Shao-Liang; Shi, Le; Zhang, Yi-Quan; Wang, Xin-Yi
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 21
• Pages of publication: 10859 - 10869
• a: 34.7559 ± 0.0019 Å
• b: 9.6439 ± 0.0005 Å
• c: 14.2612 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4780.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No