Information card for entry 7227839

Structure parameters

• Chemical name: 1,4-Dinitro-1,3-butadiene 1,4-Dioxane (1/1) solvate
• Formula: C8 H12 N2 O6
• Calculated formula: C8 H12 N2 O6
• SMILES: C1OCCOC1.O=N(=O)/C=C/C=C/N(=O)=O
• Title of publication: π–hole interactions at work: crystal engineering with nitro-derivatives
• Authors of publication: Bauzá, Antonio; Sharko, Anastasiya V.; Senchyk, Ganna A.; Rusanov, Eduard B.; Frontera, Antonio; Domasevitch, Kostiantyn V.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 14
• Pages of publication: 1933
• a: 8.3219 ± 0.0007 Å
• b: 5.2142 ± 0.0004 Å
• c: 12.3799 ± 0.0013 Å
• α: 90°
• β: 90.819 ± 0.012°
• γ: 90°
• Cell volume: 537.13 ± 0.08 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No