Information card for entry 2211166

Structure parameters

• Chemical name: 6-Nitro-1,3-benzodioxole-4-carbaldehyde
• Formula: C8 H5 N O5
• Calculated formula: C8 H5 N O5
• SMILES: O=Cc1cc(N(=O)=O)cc2OCOc12
• Title of publication: 6-Nitro-1,3-benzodioxole-4-carbaldehyde
• Authors of publication: Hussain, Mukhtiar; Ali, Saqib; Altaf, Muhammad; Stoeckli-Evans, Helen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5323 - o5325
• a: 7.462 ± 0.001 Å
• b: 14.166 ± 0.002 Å
• c: 7.3202 ± 0.001 Å
• α: 90°
• β: 98.975 ± 0.011°
• γ: 90°
• Cell volume: 764.32 ± 0.18 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: 0.0574
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes