Information card for entry 7212173

Structure parameters

• Common name: Salicylamide
• Formula: C7 H7 N O2
• Calculated formula: C7 H7 N O2
• SMILES: NC(=O)c1c(O)cccc1
• Title of publication: High-pressure polymorphism in salicylamide
• Authors of publication: Johnstone, Russell D. L.; Lennie, Alistair R.; Parker, Stewart F.; Parsons, Simon; Pidcock, Elna; Richardson, Patricia R.; Warren, John E.; Wood, Peter A.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 4
• Pages of publication: 1065
• a: 12.2791 ± 0.0007 Å
• b: 4.7643 ± 0.0003 Å
• c: 17.9649 ± 0.0017 Å
• α: 90°
• β: 93.96 ± 0.004°
• γ: 90°
• Cell volume: 1048.46 ± 0.13 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Ambient diffracton pressure: 5100000 kPa
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for all reflections: 0.1239
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0462
• Diffraction radiation wavelength: 0.4754 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No