Information card for entry 7154229

Structure parameters

• Formula: C27 H45 Cl N12 S2
• Calculated formula: C27 H45 Cl N12 S2
• Title of publication: Anion binding and transport properties of cyclic 2,6-bis(1,2,3-triazol-1-yl)pyridines.
• Authors of publication: Merckx, Tamara; Haynes, Cally J. E.; Karagiannidis, Louise E.; Clarke, Harriet J.; Holder, Katie; Kelly, Alexandra; Tizzard, Graham J.; Coles, Simon J.; Verwilst, Peter; Gale, Philip A.; Dehaen, Wim
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 6
• Pages of publication: 1654 - 1661
• a: 17.3691 ± 0.0011 Å
• b: 11.8081 ± 0.0008 Å
• c: 17.9776 ± 0.0013 Å
• α: 90°
• β: 118.401 ± 0.001°
• γ: 90°
• Cell volume: 3243.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No