Information card for entry 7222040

Structure parameters

• Formula: C11 H13 N3 O2
• Calculated formula: C11 H13 N3 O2
• SMILES: Oc1c(/C=N/N=C(/C(=N/O)C)C)cccc1
• Title of publication: Phenolic oxime based receptors for selective detection of fluoride
• Authors of publication: Borah, Suchibrata; Das, Bhrigu Phukan; Konwar, Gayatri; Mahanta, Sanjeev Pran; Gogoi, Nayanmoni
• Journal of publication: RSC Adv.
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 92
• Pages of publication: 75187
• a: 19.7074 ± 0.0007 Å
• b: 4.4839 ± 0.0002 Å
• c: 12.7541 ± 0.0005 Å
• α: 90°
• β: 107.994 ± 0.002°
• γ: 90°
• Cell volume: 1071.9 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0711
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1769
• Weighted residual factors for all reflections included in the refinement: 0.189
• 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