Information card for entry 7150023

Structure parameters

• Formula: C7 H6 N4 O6
• Calculated formula: C7 H6 N4 O6
• SMILES: O=N(=O)C(N(=O)=O)(N(=O)=O)c1ncc(cc1)C
• Title of publication: Preparation of nitropyridines by nitration of pyridines with nitric acid.
• Authors of publication: Katritzky, Alan R.; Scriven, Eric F. V.; Majumder, Suman; Akhmedova, Rena G.; Vakulenko, Anatoliy V.; Akhmedov, Novruz G.; Murugan, Ramiah; Abboud, Khalil A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 3
• Pages of publication: 538 - 541
• a: 8.0407 ± 0.0008 Å
• b: 11.7673 ± 0.0011 Å
• c: 11.2852 ± 0.001 Å
• α: 90°
• β: 108.476 ± 0.002°
• γ: 90°
• Cell volume: 1012.74 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0496
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No