Information card for entry 4000295

Structure parameters

• Formula: C20 H20.6 N2 O6.3
• Calculated formula: C20 H20 N2 O6.3
• SMILES: COC(=O)c1c(C(=O)OC)c(n2c1cc1ccccc1n2)C(=O)OC(C)(C)C.O
• Journal of publication: Chemistry of Materials
• Year of publication: 2003
• a: 6.5798 ± 0.001 Å
• b: 16.699 ± 0.002 Å
• c: 17.63 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1937.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0982
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No