Information card for entry 2200447

Structure parameters

• Chemical name: 1,1'-(phalolyl)bis(benzotriazole)
• Formula: C20 H12 N6 O2
• Calculated formula: C20 H12 N6 O2
• SMILES: O=C(n1nnc2ccccc12)c1c(cccc1)C(=O)n1nnc2ccccc12
• Title of publication: A phthaloyl-linked benzotriazole corrosion inhibitor: 1,1'-(phthaloyl)bis(benzotriazole)
• Authors of publication: Graham Smith; Steven E. Bottle; Damien A. Reid; D. Paul Schweinsberg; Raymond C. Bott
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 8
• Pages of publication: o695 - o696
• a: 10.744 ± 0.005 Å
• b: 22.193 ± 0.004 Å
• c: 7.079 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1687.9 ± 1.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.153
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes