Information card for entry 1508508

Structure parameters

• Formula: C8 H10 D3 N O5
• Calculated formula: C8 H10 D3 N O5
• Title of publication: Direct determination of the hydrogen bonding arrangement in anhydrous β-chitin by neutron fiber diffraction.
• Authors of publication: Sawada, Daisuke; Nishiyama, Yoshiharu; Langan, Paul; Forsyth, V. Trevor; Kimura, Satoshi; Wada, Masahisa
• Journal of publication: Biomacromolecules
• Year of publication: 2012
• Journal volume: 13
• Journal issue: 1
• Pages of publication: 288 - 291
• a: 4.819 ± 0.001 Å
• b: 9.239 ± 0.002 Å
• c: 10.384 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 97.16 ± 0.05°
• Cell volume: 458.72 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 1 21
• Hall space group symbol: P 2c
• Residual factor for all reflections: 0.4685
• Residual factor for significantly intense reflections: 0.2566
• Weighted residual factors for significantly intense reflections: 0.5303
• Weighted residual factors for all reflections included in the refinement: 0.6239
• Goodness-of-fit parameter for all reflections included in the refinement: 2.8
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 1.4558 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No