Information card for entry 2011887

Structure parameters

• Chemical name: (Z)-1-(4,5-dinitroimidazol-1-yl)-3-morpholinopropan-2-one 2,4-dinitrophenylhydrazone
• Formula: C16 H17 N9 O9
• Calculated formula: C16 H17 N9 O9
• SMILES: n1(cnc(c1N(=O)=O)N(=O)=O)CC(=N/Nc1c(cc(cc1)N(=O)=O)N(=O)=O)\CN1CCOCC1
• Title of publication: Azole. 45. Über 2,4-Dinitrophenylhydrazone von Morpholinonitroimidazolderivaten
• Authors of publication: Gzella, Andrzej; Wrzeciono, Urszula; Pöppel, Wolfram
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 4
• Pages of publication: 462 - 466
• a: 9.0382 ± 0.0007 Å
• b: 19.2008 ± 0.0013 Å
• c: 11.9087 ± 0.0008 Å
• α: 90°
• β: 96.579 ± 0.006°
• γ: 90°
• Cell volume: 2053 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.055
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes