Information card for entry 4505174

Structure parameters

• Formula: C13 H12 N4 O6
• Calculated formula: C13 H12 N4 O6
• SMILES: c1(cccc(c1)NC(=O)Nc1cc(ccc1)N(=O)=O)N(=O)=O.O
• 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: 24.744 ± 0.005 Å
• b: 7.3803 ± 0.0015 Å
• c: 3.736 ± 0.0007 Å
• α: 90°
• β: 96.39 ± 0.004°
• γ: 90°
• Cell volume: 678 ± 0.2 ų
• Cell temperature: 373 ± 2 K
• Ambient diffraction temperature: 373 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No