Information card for entry 4505813

Structure parameters

• Chemical name: diketopiperazine + 2,5-dihydroxybenzoic acid
• Formula: C11 H12 N2 O6
• Calculated formula: C11 H12 N2 O6
• SMILES: c1(c(O)ccc(O)c1)C(=O)O.C1(=O)CNC(=O)CN1
• 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: 26.3318 ± 0.0011 Å
• b: 6.355 ± 0.0003 Å
• c: 12.9136 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2160.94 ± 0.16 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.172
• Weighted residual factors for all reflections included in the refinement: 0.178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No