Information card for entry 2230446

Structure parameters

• Chemical name: Triethylammonium [2-ethoxycarbonyl-2-(2-methylbenzyl)-6,9-dinitro- 3-oxobicyclo[3.3.1]non-6-en-8-ylidene]azinate
• Formula: C26 H36 N4 O9
• Calculated formula: C26 H36 N4 O9
• SMILES: [C@H]12[C@@](C(=O)C[C@H](C(=CC1=N([O-])=O)N(=O)=O)[C@@H]2N(=O)=O)(Cc1c(cccc1)C)C(=O)OCC.C(C)[NH+](CC)CC.[C@@H]12[C@](C(=O)C[C@@H](C(=CC1=N([O-])=O)N(=O)=O)[C@H]2N(=O)=O)(Cc1c(cccc1)C)C(=O)OCC.C(C)[NH+](CC)CC
• Title of publication: Triethylammonium [2-ethoxycarbonyl-2-(2-methylbenzyl)-6,9-dinitro-3-oxobicyclo[3.3.1]non-6-en-8-ylidene]azinate
• Authors of publication: Manickkam, Vaduganathan; Kalaivani, Doraisamyraja; Rajeswari, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1469
• a: 8.282 ± 0.0003 Å
• b: 10.9776 ± 0.0004 Å
• c: 15.9881 ± 0.0006 Å
• α: 97.103 ± 0.002°
• β: 100.991 ± 0.005°
• γ: 93.283 ± 0.002°
• Cell volume: 1411.08 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0773
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1632
• Weighted residual factors for all reflections included in the refinement: 0.1965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes