Information card for entry 2204594

Structure parameters

• Chemical name: Benzyl 3,5-bis(1H-benzotriazol-1-ylmethyl)phenyl ether
• Formula: C27 H22 N6 O
• Calculated formula: C27 H22 N6 O
• SMILES: c1c(cc(cc1Cn1c2c(cccc2)nn1)OCc1ccccc1)Cn1c2c(cccc2)nn1
• Title of publication: Benzyl 3,5-bis(1<i>H</i>-benzotriazol-1-ylmethyl)phenyl ether
• Authors of publication: S. Selvanayagam; D. Velmurugan; K. Ravikumar; M. Dhanasekaran; P. Rajakumar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 11
• Pages of publication: o2165 - o2167
• a: 8.5494 ± 0.0009 Å
• b: 9.5609 ± 0.001 Å
• c: 27.627 ± 0.003 Å
• α: 90°
• β: 98.78 ± 0.002°
• γ: 90°
• Cell volume: 2231.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes