Information card for entry 4505814

Structure parameters

• Chemical name: diketopiperazine + 2,5-dichlorobenzoic acid
• Formula: C18 H14 Cl4 N2 O6
• Calculated formula: C18 H14 Cl4 N2 O6
• 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: 3.8469 ± 0.0002 Å
• b: 6.1731 ± 0.0004 Å
• c: 40.63 ± 0.003 Å
• α: 90°
• β: 90.78 ± 0.001°
• γ: 90°
• Cell volume: 964.76 ± 0.11 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: 0.0718
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No