Information card for entry 4316071

Structure parameters

• Formula: C12 H26 Cl Ga N4 O10
• Calculated formula: C12 H22 Cl Ga N4 O10
• SMILES: C1[N]2(CC[NH3+])[Ga]34([N](CC(=O)O3)(CC(=O)O4)CC[NH3+])(OC1=O)OC(=O)C2.[Cl-].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: 12.3409 ± 0.0007 Å
• b: 16.9744 ± 0.001 Å
• c: 9.6776 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2027.3 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1572
• Weighted residual factors for all reflections included in the refinement: 0.1695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No