Information card for entry 4348018

Structure parameters

• Common name: [Co(tdmmb)(CN)2]2H2O
• Formula: C25 H25 Co N9 O2
• Calculated formula: C25 H25 Co N9 O2
• SMILES: [Co]1234([n]5c6cccc5C(=[N]4N(c4[n]3c3c5[n]2c(N([N]1=C6C)C)ccc5ccc3cc4)C)C)(C#N)C#N.O.O
• 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: 8.709 ± 0.0004 Å
• b: 15.0672 ± 0.0006 Å
• c: 18.6382 ± 0.0007 Å
• α: 90°
• β: 104.019 ± 0.002°
• γ: 90°
• Cell volume: 2372.86 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0815
• 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