Information card for entry 7052217

Structure parameters

• Common name: 4-((1-pyrazolyl)methyl)benzamide
• Chemical name: 4-[(1-pyrazolyl)methyl]benzamide
• Formula: C11 H11 N3 O
• Calculated formula: C11 H11 N3 O
• SMILES: c1(C(=O)N)ccc(cc1)Cn1nccc1
• Title of publication: How robust is the hydrogen-bonded amide ‘ladder’ motif?
• Authors of publication: Aakeröy, Christer B.; Scott, Benjamin M. T.; Desper, John
• Journal of publication: New Journal of Chemistry
• Year of publication: 2007
• Journal volume: 31
• Journal issue: 12
• Pages of publication: 2044
• a: 21.66 ± 0.004 Å
• b: 4.7544 ± 0.0009 Å
• c: 9.9321 ± 0.0019 Å
• α: 90°
• β: 93.912 ± 0.003°
• γ: 90°
• Cell volume: 1020.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1042
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No