Information card for entry 4505817

Structure parameters

• Chemical name: diketopiperazine + 2,5-dydroxyterephthalic acid
• Formula: C12 H12 N2 O6
• Calculated formula: C12 H12 N2 O8
• SMILES: C1(=O)CNC(=O)CN1.c1(c(O)cc(c(c1)O)C(=O)O)C(=O)O
• 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: 6.5698 ± 0.0009 Å
• b: 6.6864 ± 0.001 Å
• c: 6.9614 ± 0.001 Å
• α: 97.89 ± 0.003°
• β: 93.11 ± 0.003°
• γ: 93.426 ± 0.003°
• Cell volume: 301.76 ± 0.08 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.075
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for all reflections: 0.0953
• Weighted residual factors for significantly intense reflections: 0.0841
• Goodness-of-fit parameter for all reflections: 0.88
• Goodness-of-fit parameter for significantly intense reflections: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No