Information card for entry 2103935

Structure parameters

• Chemical name: 1,2-Dimethyl-4-nitro-5-morpholine-imidazole hydrate
• Formula: C9 H16 N4 O4
• Calculated formula: C9 H16 N4 O4
• Title of publication: 1,2-Dimethyl-4-nitro-5-morpholinoimidazole and its hydrate: a case of a centrosymmetric‒noncentrosymmetric ambiguity
• Authors of publication: Kubicki, Maciej; Borowiak, Teresa; Dutkiewicz, Grzegorz; Sobiak, Stanisław; Weidlich, Iwona
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: 487 - 491
• a: 10.1972 ± 0.0011 Å
• b: 10.2908 ± 0.0009 Å
• c: 11.1812 ± 0.0012 Å
• α: 95.319 ± 0.008°
• β: 92.235 ± 0.009°
• γ: 90.777 ± 0.008°
• Cell volume: 1167.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes