Information card for entry 1503140

Structure parameters

• Common name: dimethylphenyl squaramide
• Chemical name: 3-(4-(N,N-dimethylamino)phenylamino)-4-hydroxycyclobut-3-ene-1,2-dione
• Formula: C12 H16.72 N2 O5.36
• Calculated formula: C12 H12 N2 O5.362
• Title of publication: Squaramide-based reagent for selective chromogenic sensing of Cu(II) through a zwitterion radical.
• Authors of publication: Sanna, Elena; Martínez, Luis; Rotger, Carmen; Blasco, Salvador; González, Jorge; García-España, Enrique; Costa, Antoni
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 17
• Pages of publication: 3840 - 3843
• a: 19.0772 ± 0.0007 Å
• b: 6.9067 ± 0.0003 Å
• c: 9.685 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1276.1 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1343
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1699
• Weighted residual factors for all reflections included in the refinement: 0.2044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.179
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No