Information card for entry 8102870

Structure parameters

• Chemical name: 1,3-di(benzyloxy)imidazolium bromide, C~17~H~17~BrN~2~O~2~
• Formula: C17 H17 Br N2 O2
• Calculated formula: C17 H17 Br N2 O2
• SMILES: [Br-].n1(OCc2ccccc2)cc[n+](OCc2ccccc2)c1
• Title of publication: Crystal structure of 1,3-di(benzyloxy)imidazolium bromide, [C17H17N2O2]Br
• Authors of publication: Gerhard Laus; Volker Kahlenberg; Herwig Schottenberger
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 4
• Pages of publication: 759
• a: 13.1672 ± 0.0003 Å
• b: 14.5045 ± 0.0004 Å
• c: 8.9452 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1708.39 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No