Information card for entry 2229567

Structure parameters

• Common name: Bis[3-(2<i>H</i>-benzotriazol-2-yl)-2-(prop-2-ynyloxy)-5-(2,4,4- trimethylpentan-2-yl)phenyl]methane
• Chemical name: 2-(3-{[3-(1,2,3-benzotriazol-2-yl)-2-(prop-2-yn-1-yloxy)-5-(2,4,4- trimethylpentan-2-yl)phenyl]methyl}-2-(prop-2-yn-1-yloxy)-5-(2,4,4- trimethylpentan-2-yl)phenyl)-1,2,3-benzotriazole
• Formula: C47 H54 N6 O2
• Calculated formula: C47 H54 N6 O2
• SMILES: O(c1c(n2nc3ccccc3n2)cc(cc1Cc1cc(cc(n2nc3ccccc3n2)c1OCC#C)C(C)(C)CC(C)(C)C)C(C)(C)CC(C)(C)C)CC#C
• Title of publication: Bis[3-(2<i>H</i>-benzotriazol-2-yl)-2-(prop-2-ynyloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]methane
• Authors of publication: Qadri, Tahir; Anis, Itrat; Shah, M. R.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o738
• a: 11.4805 ± 0.0004 Å
• b: 13.8247 ± 0.0004 Å
• c: 14.618 ± 0.0006 Å
• α: 104.808 ± 0.003°
• β: 103.706 ± 0.003°
• γ: 100.642 ± 0.003°
• Cell volume: 2103.58 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0726
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes