Information card for entry 4501803

Structure parameters

• Formula: C13 H14 N O8.5
• Calculated formula: C13 H14 N O8.5
• SMILES: O=C(O)c1cc(O)c(O)c(O)c1.O=C([O-])c1c[nH+]ccc1.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: 11.742 ± 0.005 Å
• b: 11.756 ± 0.005 Å
• c: 12.399 ± 0.005 Å
• α: 92.628 ± 0.009°
• β: 115.898 ± 0.008°
• γ: 115.57 ± 0.009°
• Cell volume: 1329.7 ± 1 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: 0.0938
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1766
• Weighted residual factors for all reflections included in the refinement: 0.195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No