Information card for entry 4501798

Structure parameters

• Formula: C18 H22 N2 O13
• Calculated formula: C18 H22 N2 O13
• SMILES: C(=O)(CC(CC(=O)O)(C(=O)O)O)O.c1(cc[nH+]cc1)C(=O)[O-].c1(cc[nH+]cc1)C(=O)[O-].O.O
• Title of publication: Hierarchy of Supramolecular Synthons: Persistent Hydrogen Bonds Between Carboxylates and Weakly Acidic Hydroxyl Moieties in Cocrystals of Zwitterions
• Authors of publication: Kavuru, Padmini; Aboarayes, Dalia; Arora, Kapildev K.; Clarke, Heather D.; Kennedy, Alyssa; Marshall, Lissette; Ong, Tien Teng; Perman, Jason; Pujari, Twarita; Wojtas, Łukasz; Zaworotko, Michael J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 8
• Pages of publication: 3568 - 3584
• a: 8.242 ± 0.003 Å
• b: 10.427 ± 0.004 Å
• c: 12.761 ± 0.005 Å
• α: 87.722 ± 0.007°
• β: 87.076 ± 0.006°
• γ: 70.171 ± 0.007°
• Cell volume: 1030 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0608
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No