Information card for entry 2103225

Structure parameters

• Chemical name: N,4-Dinitroaniline-sulpholane complex
• Formula: C16 H18 N6 O10 S
• Calculated formula: C16 H18 N6 O10 S
• SMILES: S1(=O)(=O)CCCC1.c1(ccc(cc1)N(=O)=O)NN(=O)=O.c1(ccc(cc1)N(=O)=O)NN(=O)=O
• Title of publication: Structure of <i>N</i>,4-dinitroaniline and its complex with sulfolane at 85K; on the proton donor‒acceptor affinity of the primary nitramine (HNNO~2~) group
• Authors of publication: Zaleski, J.; Daszkiewicz, Z.; Kyzioł, J. B.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 1
• Pages of publication: 109 - 115
• a: 10.043 ± 0.003 Å
• b: 17.131 ± 0.004 Å
• c: 12.299 ± 0.004 Å
• α: 90°
• β: 107.95 ± 0.03°
• γ: 90°
• Cell volume: 2013 ± 1.1 ų
• Cell temperature: 85 ± 0.1 K
• Ambient diffraction temperature: 85 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0704
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1567
• Weighted residual factors for all reflections included in the refinement: 0.165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No