Information card for entry 2225026

Structure parameters

• Chemical name: 4,4-Bis(1<i>H</i>-pyrrol-2-yl)pentanol
• Formula: C13 H18 N2 O
• Calculated formula: C13 H18 N2 O
• SMILES: OCCCC(c1[nH]ccc1)(c1[nH]ccc1)C
• Title of publication: 4,4-Bis(1<i>H</i>-pyrrol-2-yl)pentanol
• Authors of publication: Journot, Guillaume; Neier, Reinhard; Stoeckli-Evans, Helen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o393
• a: 8.4721 ± 0.0015 Å
• b: 8.2111 ± 0.0009 Å
• c: 8.712 ± 0.0015 Å
• α: 90°
• β: 101.53 ± 0.014°
• γ: 90°
• Cell volume: 593.82 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes