Information card for entry 2212204

Structure parameters

• Chemical name: 6,6'-Bis(2H-1,2,3-benzotriazol-2-yl)-4,4'-bis(2,4,4-trimethylpentan-2-yl)- 2,2'-methylenebiphenol
• Formula: C41 H50 N6 O2
• Calculated formula: C41 H50 N6 O2
• SMILES: Oc1c(cc(cc1n1nc2c(n1)cccc2)C(CC(C)(C)C)(C)C)Cc1cc(cc(c1O)n1nc2c(n1)cccc2)C(CC(C)(C)C)(C)C
• Title of publication: 6,6'-Bis(2<i>H</i>-1,2,3-benzotriazol-2-yl)-4,4'-bis(2,4,4-trimethylpentan-2-yl)-2,2'-methylenebiphenol
• Authors of publication: Xing, Zhi-Tao; Ding, Wei-Lin; Wang, Hai-Bo; Wu, Wen-Yuan; Yin, Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o819 - o820
• a: 18.302 ± 0.004 Å
• b: 8.096 ± 0.0016 Å
• c: 24.553 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3638.1 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1919
• Residual factor for significantly intense reflections: 0.0896
• Weighted residual factors for significantly intense reflections: 0.1635
• Weighted residual factors for all reflections included in the refinement: 0.1974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes