Information card for entry 4319200

Structure parameters

• Formula: C12 H18 Ga N3 O6
• Calculated formula: C12 H18 Ga N3 O6
• SMILES: [NH]12C3CC4[NH]5[Ga]62(OC(=O)C1)([NH](C(C3)C4)CC(=O)O6)OC(=O)C5
• Title of publication: Syntheses and Characterizations of Metal Complexes Derived from cis,cis-1,3,5-Triaminocyclohexane-N,N',N''-triacetic Acid
• Authors of publication: Hongyan Luo; Natashia Eberly; Robin D. Rogers; Martin W. Brechbiel
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 493 - 498
• a: 14.0762 ± 0.0001 Å
• b: 14.0762 ± 0.0001 Å
• c: 14.0762 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2789.05 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for all reflections: 0.0936
• Weighted residual factors for significantly intense reflections: 0.086
• Goodness-of-fit parameter for all reflections: 1.139
• Goodness-of-fit parameter for significantly intense reflections: 1.187
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No