Information card for entry 7201187

Structure parameters

• Formula: C9 H6 N2 O3
• Calculated formula: C9 H6 N2 O3
• SMILES: O=n1ccc(N(=O)=O)c2ccccc12
• Title of publication: Trimorphism of a model carcinogen 4-nitroquinoline-N-oxide
• Authors of publication: Nizhnik, Yakov P.; Lu, Jianjiang; Rosokha, Sergiy V.; Kochi, Jay K.
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 11
• Pages of publication: 2400
• a: 5.0709 ± 0.001 Å
• b: 6.1246 ± 0.0012 Å
• c: 25.5 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 792 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0865
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.11
• 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