Information card for entry 7201655

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: 14.3941 ± 0.0014 Å
• b: 6.3329 ± 0.0004 Å
• c: 18.725 ± 0.0019 Å
• α: 90°
• β: 95.325 ± 0.005°
• γ: 90°
• Cell volume: 1699.5 ± 0.3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Ambient diffracton pressure: 3400000 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: 0.092
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections: 0.1838
• Weighted residual factors for significantly intense reflections: 0.1438
• Weighted residual factors for all reflections included in the refinement: 0.1838
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9545
• Diffraction radiation wavelength: 0.4869 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No