Information card for entry 4505811

Structure parameters

• Chemical name: diketopiperazine + 2,5-dichlorohydroquinone
• Formula: C10 H10 Cl2 N2 O4
• Calculated formula: C10 H10 Cl2 N2 O4
• SMILES: C1(=O)NCC(=O)NC1.c1(Cl)c(cc(c(c1)O)Cl)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: 8.895 ± 0.002 Å
• b: 5.1184 ± 0.0012 Å
• c: 12.39 ± 0.003 Å
• α: 90°
• β: 107.169 ± 0.003°
• γ: 90°
• Cell volume: 539 ± 0.2 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: 0.0569
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No