Information card for entry 7110120

Structure parameters

• Formula: C21 H16 N2 O
• Calculated formula: C21 H16 N2 O
• SMILES: Oc1c(C2Nc3cccc4cccc(N2)c34)c2c(cc1)cccc2
• Title of publication: Rapid and ratiometric detection of hypochlorite with real application in tap water: molecules to low cost devices (TLC sticks)
• Authors of publication: Shyamaprosad Goswami; Abhishek Manna; Sima Paul; Ching Kheng Quah; Hoong-Kun Fun
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 11656
• a: 13.9108 ± 0.0008 Å
• b: 25.429 ± 0.002 Å
• c: 8.8131 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3117.5 ± 0.4 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No