Information card for entry 4505819

Structure parameters

• Chemical name: diketopiperazine + 2,5-dihydroxybenzoquinone
• Formula: C10 H10 N2 O6
• Calculated formula: C10 H10 N2 O6
• SMILES: C1NC(=O)CNC1=O.C1(=O)C=C(O)C(=O)C=C1O
• Title of publication: Engineering Crystalline Architecture with Supramolecular Tapes: Studies on Secondary Donor−Acceptor Interactions in Cocrystals of the Cyclic Dipeptide of Glycine
• Authors of publication: Luo, Tzy-Jiun M.; Palmore, G. Tayhas R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2002
• Journal volume: 2
• Journal issue: 5
• Pages of publication: 337
• a: 12.08 ± 0.004 Å
• b: 6.278 ± 0.002 Å
• c: 6.788 ± 0.002 Å
• α: 90°
• β: 95.017 ± 0.007°
• γ: 90°
• Cell volume: 512.8 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1565
• Residual factor for significantly intense reflections: 0.1201
• Weighted residual factors for significantly intense reflections: 0.3426
• Weighted residual factors for all reflections included in the refinement: 0.3494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.939
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No