Information card for entry 7045102

Structure parameters

• Formula: C26 H20 Co N18 O4
• Calculated formula: C26 H20 Co N18 O4
• SMILES: C(=N[Co]12([n]3c(c4cccc[n]14)n(c(c1ccccn1)n3)N)(N=C=NN(=O)=O)[n]1c(c3cccc[n]23)n(c(c2ccccn2)n1)N)=NN(=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: 8.6207 ± 0.0006 Å
• b: 16.5927 ± 0.0011 Å
• c: 10.1837 ± 0.0006 Å
• α: 90°
• β: 94.343 ± 0.006°
• γ: 90°
• Cell volume: 1452.5 ± 0.16 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: 0.0675
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No