Information card for entry 4501797

Structure parameters

• Formula: C24 H36 N2 O8
• Calculated formula: C24 H36 N2 O8
• SMILES: Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1.[N+](CC(=O)[O-])(C)(C)C.[N+](CC(=O)[O-])(C)(C)C.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: 9.5079 ± 0.0003 Å
• b: 9.692 ± 0.0003 Å
• c: 26.9227 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2480.94 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No