Information card for entry 2242554

Structure parameters

• Chemical name: Aqua(2-{[2-({2-[bis(carboxylato-κ<i>O</i>-methyl)amino-κ<i>N</i>]ethyl}(carboxylato-κ<i>O</i>-methyl)amino-κ<i>N</i>)ethyl](carboxymethyl)azaniumyl}acetato)gallium(III) trihydrate
• Formula: C14 H28 Ga N3 O14
• Calculated formula: C14 H28 Ga N3 O14
• SMILES: [Ga]1234(OC(=O)C[N]3(CC(=O)O1)CC[N]4(CC(=O)O2)CC[NH+](CC(=O)O)CC(=O)[O-])[OH2].O.O.O
• Title of publication: Crystal structure of aqua(2-{[2-({2-[bis(carboxylato-κ<i>O</i>-methyl)amino-κ<i>N</i>]ethyl}(carboxylato-κ<i>O</i>-methyl)amino-κ<i>N</i>)ethyl](carboxymethyl)azaniumyl}acetato)gallium(III) trihydrate
• Authors of publication: Wallin, Martin; Turner, Peter; Katsifis, Andrew; Yang, Mingshi; Chan, Hak-Kim
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 8
• Pages of publication: 1054 - 1057
• a: 7.1477 ± 0.0002 Å
• b: 11.0616 ± 0.0003 Å
• c: 13.346 ± 0.0004 Å
• α: 90°
• β: 104.929 ± 0.003°
• γ: 90°
• Cell volume: 1019.58 ± 0.05 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes