Information card for entry 7024127

Structure parameters

• Formula: C22.22 H18.22 Cl0.66 N8
• Calculated formula: C22 H18 N8
• SMILES: c1cccc(c2cn(Cc3ccc(Cn4cc(c5ccccn5)nn4)cc3)nn2)n1
• Title of publication: A multicomponent CuAAC "click" approach to a library of hybrid polydentate 2-pyridyl-1,2,3-triazole ligands: new building blocks for the generation of metallosupramolecular architectures.
• Authors of publication: Crowley, James D.; Bandeen, Pauline H.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 2
• Pages of publication: 612 - 623
• a: 31.6602 ± 0.0014 Å
• b: 31.6602 ± 0.0014 Å
• c: 5.4696 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4748 ± 0.5 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1952
• Weighted residual factors for all reflections included in the refinement: 0.2051
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No