Information card for entry 8105200

Structure parameters

• Formula: C4 H5 N3 O3
• Calculated formula: C4 H5 N3 O3
• Title of publication: The crystal structure of 1-methyl-2-nitro-1H-imidazole 3-oxide, C4H5N3O3
• Authors of publication: Yuan, Jun; Wu, Bingheng; Wang, Yong; Wang, Jianlong; Cao, Duanlin; Chen, Lizhen
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 2
• Pages of publication: 267 - 268
• a: 8.4556 ± 0.0002 Å
• b: 7.0609 ± 0.0003 Å
• c: 9.5928 ± 0.0004 Å
• α: 90°
• β: 90.12 ± 0.02°
• γ: 90°
• Cell volume: 572.73 ± 0.04 ų
• Cell temperature: 140 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: 0.0407
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No