Information card for entry 4505173

Structure parameters

• Formula: C13 H10 N4 O5
• Calculated formula: C13 H10 N4 O5
• SMILES: O=N(=O)c1cc(NC(=O)Nc2cc(N(=O)=O)ccc2)ccc1
• Title of publication: Groth's Original Concomitant Polymorphs Revisited
• Authors of publication: Rafilovich, Michal; Bernstein, Joel; Harris, Robin K.; Apperley, David C.; Karamertzanis, Panagiotis G.; Price, Sarah L.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 6
• Pages of publication: 2197
• a: 4.6868 ± 0.0003 Å
• b: 18.4268 ± 0.0012 Å
• c: 14.7201 ± 0.0009 Å
• α: 90°
• β: 90.5 ± 0.001°
• γ: 90°
• Cell volume: 1271.22 ± 0.14 ų
• Cell temperature: 373 ± 2 K
• Ambient diffraction temperature: 373 ± 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: 0.051
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No