Information card for entry 4509795

Structure parameters

• Formula: C14 H16 N3 O5
• Calculated formula: C14 H17 N3 O5
• SMILES: O=C([O-])c1[nH]nc(c1)C(=O)O.O(c1ccc(CC[NH3+])cc1)C
• Title of publication: Synthesis and Control of Single Layer and Polar 2-D Layered Architectures in a Series of Organic Layered Solids
• Authors of publication: Ugono, Onome; Rath, Nigam P.; Beatty, Alica M.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 11
• Pages of publication: 4595
• a: 8.9976 ± 0.0007 Å
• b: 13.1796 ± 0.0011 Å
• c: 12.7539 ± 0.0011 Å
• α: 90°
• β: 108.714 ± 0.004°
• γ: 90°
• Cell volume: 1432.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0975
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No