Information card for entry 7223812

Structure parameters

• Formula: C14 H14 N4 O3
• Calculated formula: C14 H14 N4 O3
• SMILES: O(c1c(OC)c(OC)ccc1/C=N/C(=C(\N)C#N)C#N)C
• Title of publication: Highly selective and sensitive colorimetric chemosensors for Hg2+ based on novel diaminomaleonitrile derivatives
• Authors of publication: huo, yanping; Wang, songying; lu, tian hua; Lu, Yu-Jing; Hu, Sheng
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 14.022 ± 0.0004 Å
• b: 7.4166 ± 0.0002 Å
• c: 13.7583 ± 0.0004 Å
• α: 90°
• β: 90.411 ± 0.003°
• γ: 90°
• Cell volume: 1430.77 ± 0.07 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 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: 0.0505
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No