Information card for entry 2007904

Structure parameters

• Formula: C6 H11 N3 O4
• Calculated formula: C6 H11 N3 O4
• SMILES: C1(C=CN(C=C1)C)=NN(=O)=O.O.O
• Title of publication: 1,4-Dihydro-1-methyl-4-nitriminopyridine Dihydrate
• Authors of publication: Bujak, Maciej; Ejsmont, Krzysztof; Kyzioł, Janusz; Daszkiewicz, Zdzisław; Zaleski, Jacek
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 12
• Pages of publication: 1945 - 1948
• a: 7.733 ± 0.002 Å
• b: 10.648 ± 0.002 Å
• c: 10.894 ± 0.002 Å
• α: 90°
• β: 90.09 ± 0.03°
• γ: 90°
• Cell volume: 897 ± 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: 0.0506
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No