Information card for entry 7050550

Structure parameters

• Common name: 1,4-benzenediamidioxime
• Formula: C8 H10 N4 O2
• Calculated formula: C8 H10 N4 O2
• SMILES: C(N)(c1ccc(C(N)=NO)cc1)=NO
• 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: 8.401 ± 0.006 Å
• b: 4.985 ± 0.005 Å
• c: 10.714 ± 0.01 Å
• α: 90°
• β: 107.41 ± 0.07°
• γ: 90°
• Cell volume: 428.1 ± 0.7 ų
• Cell temperature: 133 ± 5 K
• Ambient diffraction temperature: 133 ± 5 K
• Number of distinct elements: 4
• 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: 0.0779
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No