Information card for entry 4322214

Structure parameters

• Formula: C64 H64 Gd2 N6 O30
• Calculated formula: C64 H64 Gd2 N6 O30
• SMILES: C12C(=C(C1=O)N(c1ccccc1)c1ccccc1)O[Gd]1(ON(=O)=[O]1)([OH2])([O]=C1C(=C(C1=O)N(c1ccccc1)c1ccccc1)O[Gd]1([O]=2)([O]=C2C(=O)C(=C2[O-])N(c2ccccc2)c2ccccc2)([O]=N(=O)O1)([OH2])([OH2])([OH2])[OH2])([O]=C1C([O-])=C(C1=O)N(c1ccccc1)c1ccccc1)([OH2])([OH2])[OH2].O.O.O.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: 9.1961 ± 0.001 Å
• b: 9.7555 ± 0.0013 Å
• c: 19.062 ± 0.002 Å
• α: 78.137 ± 0.009°
• β: 82.334 ± 0.009°
• γ: 88.046 ± 0.009°
• Cell volume: 1658.6 ± 0.3 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for all reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.0648
• Goodness-of-fit parameter for all reflections: 1.057
• Goodness-of-fit parameter for significantly intense reflections: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No