Information card for entry 2230266

Structure parameters

• Chemical name: Tetraaquabis(2,6-dihydroxybenzoato-κ<i>O</i>^1^)(2,6-dihydroxybenzoato- κ^2^<i>O</i>^1^,<i>O</i>^1'^)gadolinium(III) dihydrate
• Formula: C21 H27 Gd O18
• Calculated formula: C21 H27 Gd O18
• SMILES: C(=O)(c1c(cccc1O)O)O[Gd]1([O]=C(c2c(cccc2O)O)O1)(OC(=O)c1c(cccc1O)O)([OH2])([OH2])([OH2])[OH2].O.O
• Title of publication: Tetraaquabis(2,6-dihydroxybenzoato-κ<i>O</i>^1^)(2,6-dihydroxybenzoato-κ^2^<i>O</i>^1^,<i>O</i>^1'^)gadolinium(III) dihydrate
• Authors of publication: Wang, Juangang; Zhang, Jun; Chen, Tiedan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: m698
• a: 10.7666 ± 0.0004 Å
• b: 11.3289 ± 0.0004 Å
• c: 12.4741 ± 0.0004 Å
• α: 82.27 ± 0.001°
• β: 73.066 ± 0.001°
• γ: 68.178 ± 0.001°
• Cell volume: 1350.65 ± 0.08 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0255
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0505
• Weighted residual factors for all reflections included in the refinement: 0.0524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes