Information card for entry 2006784

Structure parameters

• Common name: pyrrole
• Chemical name: 1-aza-cyclopentadiene
• Formula: C4 H5 N
• Calculated formula: C4 H5 N
• SMILES: c1[nH]ccc1
• Title of publication: Pyrrole and a Co-crystal of 1<i>H</i>- and 2<i>H</i>-1,2,3-Triazole
• Authors of publication: Richard Goddard; Oliver Heinemann; Carl Krüger
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 1846 - 1850
• a: 7.288 ± 0.002 Å
• b: 10.287 ± 0.007 Å
• c: 5.071 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 380.2 ± 0.4 ų
• Cell temperature: 103 K
• Ambient diffraction temperature: 103 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0815
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections: 0.1509
• Weighted residual factors for significantly intense reflections: 0.1436
• Goodness-of-fit parameter for all reflections: 0.97
• Goodness-of-fit parameter for significantly intense reflections: 1.104
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No