Information card for entry 2218236

Structure parameters

• Chemical name: Tetraaquabis(biuret-κ^2^<i>O</i>,<i>O</i>')gadolinium(III) trichloride
• Formula: C4 H18 Cl3 Gd N6 O8
• Calculated formula: C4 H18 Cl3 Gd N6 O8
• SMILES: [O]1[Gd]2([OH2])([O]=C(N)NC(N)=[O]2)([O]=C(NC=1N)N)([OH2])([OH2])[OH2].[Cl-].[Cl-].[Cl-]
• Title of publication: Tetraaquabis(biuret-κ^2^<i>O</i>,<i>O</i>')gadolinium(III) trichloride
• Authors of publication: Harrison, William T. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: m620
• a: 7.6501 ± 0.0003 Å
• b: 13.2164 ± 0.0005 Å
• c: 17.4557 ± 0.0006 Å
• α: 90°
• β: 100.961 ± 0.001°
• γ: 90°
• Cell volume: 1732.69 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes