Information card for entry 4316069

Structure parameters

• Formula: C20 H30 Ga2 N4 O14
• Calculated formula: C20 H22 Ga2 N4 O14
• SMILES: c12C[N]34CC(=O)O[Ga]54([n]1cccc2)(OC(=O)C3)[OH][Ga]123([n]4c(cccc4)C[N]1(CC(=O)O2)CC(=O)O3)[OH]5.O.O.O.O
• Title of publication: GaIII Complexes as Models for the MIII Site of Purple Acid Phosphatase: Ligand Effects on the Hydrolytic Reactivity Toward Bis(2,4-dinitrophenyl) phosphate
• Authors of publication: Fergal Coleman; Michael J. Hynes; Andrea Erxleben
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 6725 - 6733
• a: 8.8492 ± 0.0003 Å
• b: 10.447 ± 0.0004 Å
• c: 14.0948 ± 0.0005 Å
• α: 90°
• β: 90.216 ± 0.002°
• γ: 90°
• Cell volume: 1303.02 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0407
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No