Information card for entry 7201652

Structure parameters

• Common name: 3-tButylsalicylaldoxime
• Chemical name: 3-tButylsalicylaldoxime
• Formula: C11 H15 N O2
• Calculated formula: C11 H15 N O2
• SMILES: O/N=C/c1c(O)c(C(C)(C)C)ccc1
• Title of publication: The effect of pressure and substituents on the size of pseudo-macrocyclic cavities in salicylaldoxime ligands
• Authors of publication: Wood, Peter A.; Forgan, Ross S.; Lennie, Alistair R.; Parsons, Simon; Pidcock, Elna; Tasker, Peter A.; Warren, John E.
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 2
• Pages of publication: 239
• a: 6.5597 ± 0.0007 Å
• b: 12.8532 ± 0.0009 Å
• c: 13.479 ± 0.002 Å
• α: 69.311 ± 0.01°
• β: 76.054 ± 0.01°
• γ: 79.035 ± 0.006°
• Cell volume: 1024.9 ± 0.2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Ambient diffracton pressure: 200000 kPa
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1207
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections: 0.2004
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.2004
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9155
• Diffraction radiation wavelength: 0.4869 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No