Information card for entry 4322216

Structure parameters

• Formula: C16 H13 N O4
• Calculated formula: C16 H13 N O4
• SMILES: O=C1C(=O)C(=C1O)N(c1ccccc1)c1ccccc1.O
• Title of publication: Lanthanide Complexes of 3-Diphenylamino-4-hydroxycyclobut-3-ene-1,2-dione (Diphenylaminosquarate)
• Authors of publication: Bert D. Alleyne; Leonard St. Bernard; Hema Jaggernauth; Lincoln A. Hall; Ian Baxter; Andrew J. P. White; David J. Williams
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 3774 - 3778
• a: 7.746 ± 0.0007 Å
• b: 26.45 ± 0.002 Å
• c: 6.9099 ± 0.0006 Å
• α: 90°
• β: 92.062 ± 0.009°
• γ: 90°
• Cell volume: 1414.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0736
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections: 0.1918
• Weighted residual factors for significantly intense reflections: 0.1754
• Goodness-of-fit parameter for all reflections: 1.063
• Goodness-of-fit parameter for significantly intense reflections: 1.104
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No