Information card for entry 7050545

Structure parameters

• Common name: E,E-isophthalaldoxime
• Formula: C8 H8 N2 O2
• Calculated formula: C8 H8 N2 O2
• SMILES: c1c(cccc1/C=N/O)/C=N/O
• Title of publication: Hydrogen bond patterns in aromatic and aliphatic dioximes
• Authors of publication: Eric A. Bruton; Lee Brammer; F. Christopher Pigge; Christer B. Aakeröy; Destin S. Leinen
• Journal of publication: New J. Chem.
• Year of publication: 2003
• Journal volume: 27
• Journal issue: 7
• Pages of publication: 1084 - 1094
• a: 10.186 ± 0.0004 Å
• b: 11.051 ± 0.0003 Å
• c: 7.6536 ± 0.0003 Å
• α: 90°
• β: 119.445 ± 0.002°
• γ: 90°
• Cell volume: 750.25 ± 0.05 ų
• Cell temperature: 133 ± 5 K
• Ambient diffraction temperature: 133 ± 5 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No