Information card for entry 7054979

Structure parameters

• Formula: C20 H27 Br Co N10 O11.5
• Calculated formula: C20 H27 Br Co N10 O11.5
• Title of publication: Interaction of 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine (TPymT) with CoX2(X = Cl, Br) in water: trapping of new self-assembled water‒chloride/bromide clusters in a [Co(bpca)2]+host (bpca = bis(2-pyrimidylcarbonyl)amidate anion)
• Authors of publication: Safin, Damir A.; Szell, Patrick M. J.; Keller, Antonin; Korobkov, Ilia; Bryce, David L.; Murugesu, Muralee
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 9
• Pages of publication: 7147
• a: 11.7712 ± 0.0005 Å
• b: 24.6598 ± 0.0011 Å
• c: 9.8817 ± 0.0005 Å
• α: 90°
• β: 99.559 ± 0.002°
• γ: 90°
• Cell volume: 2828.6 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.0761
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No