Information card for entry 7054846

Structure parameters

• Formula: C17 H10 N2 O6
• Calculated formula: C17 H10 N2 O6
• SMILES: O(c1c(c2ccccc2cc1)C=O)c1ccc(N(=O)=O)cc1N(=O)=O
• Title of publication: Neighbouring group participation of thiol through aldehyde group assisted thiolysis of active ether: ratiometric and vapor phase fast detection of hydrogen sulfide in mixed aqueous media
• Authors of publication: Das, Avijit Kumar; Goswami, Shyamaprosad; Quah, Ching Kheng; Fun, Hoong-Kun
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 7
• Pages of publication: 5669
• a: 8.2271 ± 0.0012 Å
• b: 13.429 ± 0.002 Å
• c: 13.894 ± 0.002 Å
• α: 90°
• β: 101.83 ± 0.003°
• γ: 90°
• Cell volume: 1502.4 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0583
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No