Information card for entry 2101653

Structure parameters

• Formula: C7 Br D16 N O2
• Calculated formula: C7 Br D16 N O2
• Title of publication: Single-Crystal Neutron Diffraction Analysis of Anion–Cation Interactions in Perdeuteroacetylcholine Bromide at 100 K
• Authors of publication: Shankland, N.; Florence, A. J.; Wilson, C. C.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 1
• Pages of publication: 176 - 180
• a: 10.951 ± 0.004 Å
• b: 13.396 ± 0.008 Å
• c: 7.072 ± 0.004 Å
• α: 90°
• β: 108.88 ± 0.03°
• γ: 90°
• Cell volume: 981.6 ± 0.9 ų
• Cell temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.055
• Diffraction radiation probe: neutron
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No