Information card for entry 7017135

Structure parameters

• Common name: di-triazole
• Formula: C26 H24 N6 O2
• Calculated formula: C26 H24 N6 O2
• SMILES: COc1ccc(cc1)Cn1cc(c2cc(ccc2)c2cn(Cc3ccc(cc3)OC)nn2)nn1
• Title of publication: Self-assembled palladium(ii) "click" cages: synthesis, structural modification and stability.
• Authors of publication: Scott, Synøve Ø; Gavey, Emma L.; Lind, Samuel J.; Gordon, Keith C.; Crowley, James D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 45
• Pages of publication: 12117 - 12124
• a: 20.91 ± 0.006 Å
• b: 5.727 ± 0.004 Å
• c: 9.4091 ± 0.0012 Å
• α: 90 ± 0°
• β: 101.318 ± 0.033°
• γ: 90 ± 0°
• Cell volume: 1104.8 ± 0.9 ų
• Cell temperature: 89 ± 2 K
• Ambient diffraction temperature: 89 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No