Information card for entry 2008997

Structure parameters

• Chemical name: (4-(N-pyridiniummethyl)-1,3-dioxolane)-2-spiro-1',2',4',6' -trinitrocyclohexadienide
• Formula: C14 H12 N4 O8
• Calculated formula: C14 H12 N4 O8
• SMILES: N(=O)(=O)C1=C[C-](N(=O)=O)C=C(N(=O)=O)C21OC(CO2)C[n+]1ccccc1
• Title of publication: A zwitterionic Meisenheimer complex of 2,4,6-trinitrobenzene
• Authors of publication: Borbulevych, Oleg Ya.; Shishkin, Oleg V.; Knyazev, Victor N.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 10
• Pages of publication: 1704 - 1706
• a: 13.336 ± 0.003 Å
• b: 13.837 ± 0.003 Å
• c: 16.059 ± 0.004 Å
• α: 90°
• β: 98.51 ± 0.02°
• γ: 90°
• Cell volume: 2930.7 ± 1.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for all reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections: 0.991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No