Information card for entry 7201659

Structure parameters

• Common name: 3-chlorosalicylaldoxime
• Chemical name: 3-chlorosalicylaldoxime
• Formula: C7 H6 Cl N O2
• Calculated formula: C7 H6 Cl N O2
• SMILES: O/N=C/c1c(O)c(Cl)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: 12.748 ± 0.002 Å
• b: 3.5954 ± 0.0003 Å
• c: 13.6496 ± 0.0015 Å
• α: 90°
• β: 93.115 ± 0.013°
• γ: 90°
• Cell volume: 624.69 ± 0.13 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Ambient diffracton pressure: 2400000 kPa
• Number of distinct elements: 5
• 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: 0.0592
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for all reflections: 0.1213
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No