Information card for entry 1557348

Structure parameters

• Common name: Trinitro nitronic ester
• Formula: C10 H12 N4 O8
• Calculated formula: C10 N4 O8
• SMILES: O1N(=O)=C(N(=O)=O)[C@@H]2[C@@H](N(=O)=O)[C@]1(C(=C([C@H]2N(=O)=O)C)C)C.O1N(=O)=C(N(=O)=O)[C@H]2[C@H](N(=O)=O)[C@@]1(C(=C([C@@H]2N(=O)=O)C)C)C
• Title of publication: Photochemical Nitration by Tetranitromethane. Part XXVI. Adduct Formation in the Photochemical Reaction of 1,2,3-Trimethylbenzene: the Formation of 'Double' Adducts Including Nitronic Esters
• Authors of publication: Butts, Craig P.; Eberson, Lennart; Hartshorn, Michael P.; Robinson, Ward T.; Timmerman-Vaughan, David J.; Young, Dawson A. W.
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1996
• Journal volume: 50
• Pages of publication: 29 - 47
• a: 6.48 ± 0.007 Å
• b: 14.84 ± 0.009 Å
• c: 26.79 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2576 ± 4 ų
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.097
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No