Information card for entry 7201653

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: 14.811 ± 0.003 Å
• b: 6.4564 ± 0.0007 Å
• c: 19.759 ± 0.004 Å
• α: 90°
• β: 94.06 ± 0.008°
• γ: 90°
• Cell volume: 1884.7 ± 0.6 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Ambient diffracton pressure: 1000000 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: 0.1138
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for all reflections: 0.2058
• Weighted residual factors for significantly intense reflections: 0.1603
• Weighted residual factors for all reflections included in the refinement: 0.2058
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9548
• Diffraction radiation wavelength: 0.4869 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No