Information card for entry 4502535

Structure parameters

• Formula: C15 H16 N2 O6
• Calculated formula: C15 H16 N2 O6
• 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: 6.2726 ± 0.0002 Å
• b: 7.273 ± 0.0002 Å
• c: 16.4002 ± 0.0005 Å
• α: 98.43 ± 0.002°
• β: 94.791 ± 0.002°
• γ: 95.896 ± 0.002°
• Cell volume: 732.48 ± 0.04 ų
• Cell temperature: 225 ± 2 K
• Ambient diffraction temperature: 225 ± 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: 0.0387
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No