Information card for entry 1505699

Structure parameters

• Chemical name: 1-H-pyrrole-2-carboxylic acid amide
• Formula: C5 H6 N2 O
• Calculated formula: C5 H6 N2 O
• SMILES: O=C(N)c1[nH]ccc1
• Title of publication: Heteronuclear intermolecular resonance-assisted hydrogen bonds. The structure of pyrrole-2-carboxamide (PyCa).
• Authors of publication: Grabowski, Sławomir J; Dubis, Alina T.; Palusiak, Marcin; Leszczynski, Jerzy
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2006
• Journal volume: 110
• Journal issue: 12
• Pages of publication: 5875 - 5882
• a: 14.138 ± 0.004 Å
• b: 5.0768 ± 0.0018 Å
• c: 14.813 ± 0.005 Å
• α: 90°
• β: 99.545 ± 0.002°
• γ: 90°
• Cell volume: 1048.5 ± 0.6 ų
• Cell temperature: 293 ± 1 K
• Ambient diffraction temperature: 293 ± 1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 0.877
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No