Information card for entry 2205342

Structure parameters

• Chemical name: Tetramethylpyrazine–endo-norbornene-cis-5,6-dicarboxylic acid (1/2)
• Formula: C13 H16 N O4
• Calculated formula: C13 H16 N O4
• SMILES: OC(=O)[C@@H]1[C@@H]2C=C[C@H]([C@@H]1C(=O)O)C2.OC(=O)[C@@H]1[C@@H]2C=C[C@H]([C@@H]1C(=O)O)C2.Cc1nc(C)c(nc1C)C
• Title of publication: Tetramethylpyrazine–<i>endo</i>-norbornene-<i>cis</i>-5,6-dicarboxylic acid (1/2)
• Authors of publication: Mao-Lin Hu; Zhi-Min Jin; Ya-Juan Zhao; Di-Mei Chen; Shun Wang; Xiao-Qing Cai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o731 - o732
• a: 6.106 ± 0.002 Å
• b: 9.293 ± 0.003 Å
• c: 11.58 ± 0.004 Å
• α: 101.875 ± 0.008°
• β: 97.89 ± 0.006°
• γ: 98.59 ± 0.008°
• Cell volume: 626.2 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1489
• Residual factor for significantly intense reflections: 0.0962
• Weighted residual factors for significantly intense reflections: 0.2598
• Weighted residual factors for all reflections included in the refinement: 0.3261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.217
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes