Information card for entry 4502544

Structure parameters

• Formula: C22 H22 N4 O11
• Calculated formula: C22 H22 N4 O11
• SMILES: Cn1cnc2c1C(=O)NC(=O)N2C.c1(cc(cc2c1c(=O)c(c(c1ccc(c(c1)O)O)o2)O)O)O.O.O
• Title of publication: Structure−Stability Relationships in Cocrystal Hydrates: Does the Promiscuity of Water Make Crystalline Hydrates the Nemesis of Crystal Engineering?
• Authors of publication: Clarke, Heather D.; Arora, Kapildev K.; Bass, Heather; Kavuru, Padmini; Ong, Tien Teng; Pujari, Twarita; Wojtas, Lukasz; Zaworotko, Michael J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 5
• Pages of publication: 2152
• a: 7.0113 ± 0.0003 Å
• b: 11.2981 ± 0.0004 Å
• c: 14.9611 ± 0.0006 Å
• α: 106.545 ± 0.002°
• β: 101.826 ± 0.003°
• γ: 94.794 ± 0.003°
• Cell volume: 1099.15 ± 0.08 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 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: 0.0568
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No