Information card for entry 7025210

Structure parameters

• Formula: C42 H32 Co2 N14 S4
• Calculated formula: C42 H32 Co2 N14 S4
• SMILES: c12[n]3n4c(C(c5ccccc5)=[N]5CCC[N]6[Co]45(SC#N)([n]4c(nc5C(c7ccccc7)=[N]7CCC[N](=C2c2ccccc2)[Co]37(n45)(SC#N)SC#N)C=6c2ccccc2)SC#N)n1
• Title of publication: Two dicobalt(III) complexes of triazolate-containing [2+2] Schiff-base macrocycles coordinate thiocyanate ions via the sulfur atom.
• Authors of publication: Kitchen, Jonathan A.; Brooker, Sally
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 14
• Pages of publication: 3358 - 3360
• a: 13.1752 ± 0.0012 Å
• b: 10.9929 ± 0.0009 Å
• c: 14.6516 ± 0.0013 Å
• α: 90°
• β: 103.864 ± 0.004°
• γ: 90°
• Cell volume: 2060.2 ± 0.3 ų
• Cell temperature: 89 ± 2 K
• Ambient diffraction temperature: 89 ± 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: 0.0319
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No