Information card for entry 7205665

Structure parameters

• Formula: C8 H10 N2 O6
• Calculated formula: C8 H10 N2 O6
• SMILES: C(=O)([C@@H]([C@H](C(=O)O)O)O)O.c1cnccn1.C(=O)([C@H]([C@@H](C(=O)O)O)O)O.c1cnccn1
• Title of publication: Supramolecular metathesis: co-former exchange in co-crystals of pyrazine with (R,R)-, (S,S)-, (R,S)- and (S,S/R,R)-tartaric acid
• Authors of publication: Braga, Dario; Grepioni, Fabrizia; Lampronti, Giulio I.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 3122
• a: 11.4966 ± 0.0004 Å
• b: 5.1521 ± 0.0002 Å
• c: 17.0937 ± 0.0006 Å
• α: 90°
• β: 96.315 ± 0.003°
• γ: 90°
• Cell volume: 1006.34 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.084
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No