Information card for entry 2101475

Structure parameters

• Formula: C8 H6 D11 N O2
• Calculated formula: C8 H6 D11 N O2
• Title of publication: Effects of H/D substitution on thermal vibrations in piperazinium hexanoate-h~11~,d~11~
• Authors of publication: Luo, J.; Ruble, J. R.; Craven, B. M.; McMullan, R. K.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 2
• Pages of publication: 357 - 368
• a: 5.75 ± 0.001 Å
• b: 7.486 ± 0.002 Å
• c: 10.622 ± 0.004 Å
• α: 105.81 ± 0.02°
• β: 93.66 ± 0.02°
• γ: 97.66 ± 0.02°
• Cell volume: 433.6 ± 0.2 ų
• Cell temperature: 15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.049
• Goodness-of-fit parameter for significantly intense reflections: 1.373
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 1.0462 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No