Information card for entry 4000296

Structure parameters

• Formula: C11 H10 N2 O4
• Calculated formula: C11 H10 N2 O4
• SMILES: COC(=O)c1cn2c(c1C(=O)OC)cccn2
• Journal of publication: Chemistry of Materials
• Year of publication: 2003
• a: 15.1627 ± 0.0012 Å
• b: 9.9144 ± 0.0008 Å
• c: 7.0126 ± 0.0006 Å
• α: 90°
• β: 94.984 ± 0.002°
• γ: 90°
• Cell volume: 1050.21 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No