Information card for entry 4505815

Structure parameters

• Chemical name: diketopiperazine + 5-chlorosalicylic acid
• Formula: C18 H16 Cl2 N2 O8
• Calculated formula: C18 H16 Cl2 N2 O8
• SMILES: C1NC(=O)CNC1=O.c1cc(Cl)cc(c1O)C(=O)O.c1(c(ccc(c1)Cl)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: 11.816 ± 0.002 Å
• b: 5.4552 ± 0.001 Å
• c: 14.331 ± 0.003 Å
• α: 90°
• β: 98.255 ± 0.002°
• γ: 90°
• Cell volume: 914.2 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• 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: 0.0601
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No