Information card for entry 7045105

Structure parameters

• Formula: C30 H24 Co N18 O6
• Calculated formula: C30 H24 Co N18 O6
• SMILES: C(C#N)(C#N)=N([O-])=O.[OH2][Co]12([n]3c(c4[n]1nc(c1ncccc1)n4N)cccc3)([n]1ccccc1c1[n]2nc(c2ccccn2)n1N)[OH2].C(C#N)(C#N)=N([O-])=O
• Title of publication: Effect of linear and non-linear pseudohalides on the structural and magnetic properties of Co(ii) hexacoordinate single-molecule magnets.
• Authors of publication: Váhovská, L; Vitushkina, S.; Potočňák, I; Trávníček, Z; Herchel, R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 5
• Pages of publication: 1498 - 1512
• a: 7.6946 ± 0.0003 Å
• b: 13.5526 ± 0.0006 Å
• c: 16.7231 ± 0.0008 Å
• α: 90°
• β: 101.741 ± 0.004°
• γ: 90°
• Cell volume: 1707.43 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.047
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No