Information card for entry 1501776

Structure parameters

• Common name: chitin
• Formula: C8 H13 N O5
• Calculated formula: C8 H13 N O5
• SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@H]1[C@@H]([C@H]([CH][C@@H](CO)O1)O)NC(=O)C)O)NC(=O)C)O[C@H]1[C@@H]([C@H]([C@H]([O])O[C@@H]1CO)NC(=O)C)O
• Title of publication: X-ray Structure of Anhydrous β-Chitin at 1 Å Resolution
• Authors of publication: Nishiyama, Yoshiharu; Noishiki, Yasutomo; Wada, Masahisa
• Journal of publication: Macromolecules
• Year of publication: 2011
• Journal volume: 44
• Journal issue: 4
• Pages of publication: 950
• 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: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 1 21
• Hall space group symbol: P 2c
• Residual factor for all reflections: 0.1431
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1723
• Weighted residual factors for all reflections included in the refinement: 0.2099
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.7293 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No