Information card for entry 7227840

Structure parameters

• Chemical name: 2,4-Dinitro-2,4-hexadiene
• Formula: C6 H8 N2 O4
• Calculated formula: C6 H8 N2 O4
• SMILES: C(=C\C=C(C)\N(=O)=O)(\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: 5.4312 ± 0.0008 Å
• b: 6.1004 ± 0.001 Å
• c: 12.3902 ± 0.0013 Å
• α: 90°
• β: 101.006 ± 0.005°
• γ: 90°
• Cell volume: 402.97 ± 0.1 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No