Information card for entry 7227841

Structure parameters

• Chemical name: 1,4-Dinitro-1,3-butadiene
• Formula: C4 H4 N2 O4
• Calculated formula: C4 H4 N2 O4
• SMILES: C(=C\C=C\N(=O)=O)/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: 3.8306 ± 0.0003 Å
• b: 10.3433 ± 0.0006 Å
• c: 7.9532 ± 0.0006 Å
• α: 90°
• β: 102.516 ± 0.006°
• γ: 90°
• Cell volume: 307.63 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0585
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No