Information card for entry 2230282

Structure parameters

• Chemical name: 1-(2-Nitrobenzyl)-1<i>H</i>-pyrrole-2-carbaldehyde
• Formula: C12 H10 N2 O3
• Calculated formula: C12 H10 N2 O3
• SMILES: O=N(=O)c1ccccc1Cn1cccc1C=O
• Title of publication: 1-(2-Nitrobenzyl)-1<i>H</i>-pyrrole-2-carbaldehyde
• Authors of publication: Chen, Xu; Liu, Ying; Liu, Deng-Ke; Wang, Ping-Bao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1473
• a: 7.2643 ± 0.0008 Å
• b: 8.3072 ± 0.001 Å
• c: 9.257 ± 0.0012 Å
• α: 104.1 ± 0.02°
• β: 96.463 ± 0.011°
• γ: 96.92 ± 0.02°
• Cell volume: 531.97 ± 0.13 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes