Information card for entry 2234129

Structure parameters

• Chemical name: 2-[(1-Methyl-1<i>H</i>-pyrrol-2-yl)methylidene]propanedinitrile
• Formula: C9 H7 N3
• Calculated formula: C9 H7 N3
• SMILES: n1(C)cccc1C=C(C#N)C#N
• Title of publication: 2-[(1-Methyl-1<i>H</i>-pyrrol-2-yl)methylidene]propanedinitrile
• Authors of publication: Asiri, Abdullah M.; Faidallah, Hassan M.; Al-Thabaiti, Shaeel A.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1170
• a: 3.8754 ± 0.0002 Å
• b: 8.7795 ± 0.0005 Å
• c: 12.1773 ± 0.0007 Å
• α: 97.517 ± 0.005°
• β: 90.962 ± 0.005°
• γ: 98.689 ± 0.005°
• Cell volume: 405.76 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes