Information card for entry 1564331

Structure parameters

• Formula: C9 H13 N3 O5
• Calculated formula: C9 H13 N3 O5
• SMILES: [C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)N=N#N)O)O)OCC#C)O
• Title of publication: Single-crystal-to-single-crystal synthesis of a pseudostarch via topochemical azide-alkyne cycloaddition polymerization
• Authors of publication: Ravi, Arthi; Shijad, Amina; Sureshan, Kana M.
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 6.6496 ± 0.0005 Å
• b: 18.782 ± 0.002 Å
• c: 9.083 ± 0.0008 Å
• α: 90°
• β: 105.116 ± 0.005°
• γ: 90°
• Cell volume: 1095.15 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No