Information card for entry 2233329

Structure parameters

• Chemical name: 4-(2,2-Difluoro-1,3-benzodioxol-4-yl)-1<i>H</i>-pyrrole-3-carbonitrile
• Formula: C12 H6 F2 N2 O2
• Calculated formula: C12 H6 F2 N2 O2
• SMILES: c12cccc(c1OC(F)(F)O2)c1c(c[nH]c1)C#N
• Title of publication: 4-(2,2-Difluoro-1,3-benzodioxol-4-yl)-1<i>H</i>-pyrrole-3-carbonitrile
• Authors of publication: Meng, Fan-Wei; Hou, Guang-Feng; Yu, Ying-Hui; Gao, Jin-Sheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o222
• a: 7.5726 ± 0.0015 Å
• b: 7.8114 ± 0.0016 Å
• c: 8.9785 ± 0.0018 Å
• α: 93.58 ± 0.03°
• β: 94.65 ± 0.03°
• γ: 97.47 ± 0.03°
• Cell volume: 523.43 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes