Information card for entry 4501807

Structure parameters

• Formula: C21 H17 N O10
• Calculated formula: C21 H17 N O10
• SMILES: c1c(c(ccc1c1c(c(=O)c2c(cc(cc2O)O)o1)O)O)O.c1cc(C(=O)[O-])cc[nH+]1.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: 34.7256 ± 0.0004 Å
• b: 7.4396 ± 0.0001 Å
• c: 14.3727 ± 0.0002 Å
• α: 90°
• β: 90.058 ± 0.001°
• γ: 90°
• Cell volume: 3713.11 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No