Information card for entry 7224134

Structure parameters

• Formula: C20 H12 N2 O S
• Calculated formula: C20 H12 N2 O S
• SMILES: s1c2ccccc2nc1C1C(=N)Oc2c(C=1)c1ccccc1cc2
• Title of publication: Relay recognition of F¯ and a Nerve-agent Mimic diethyl cyano- phosphonate in mixed aqueous media: Discrimination of diethyl cyanophosphonate and diethyl chlorophosphate by cyclization induced fluorescence enhancement
• Authors of publication: Goswami, Shyamaprosad; Das, Avijit Kumar; Quah, Ching Kheng; Fun, Hoong Kun
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 4.6985 ± 0.0004 Å
• b: 16.2304 ± 0.0013 Å
• c: 19.7042 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1502.6 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No