Information card for entry 2108622

Structure parameters

• Formula: C3 H18 F9 Gd O18 S3
• Calculated formula: C3 H18 F9 Gd O18 S3
• SMILES: C(S(=O)(=O)[O-])(F)(F)F.[Gd]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].C(S(=O)(=O)[O-])(F)(F)F.C(S(=O)(=O)[O-])(F)(F)F
• Title of publication: Analysis of charge density in nonaaquagadolinium(III) trifluoromethanesulfonate ‒ insight into Gd^III^—OH~2~ bonding
• Authors of publication: Janicki, Rafał; Starynowicz, Przemysław
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 4
• a: 13.7828 ± 0.0009 Å
• b: 13.7828 ± 0.0009 Å
• c: 7.3148 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1203.39 ± 0.14 ų
• Cell temperature: 80 ± 1 K
• Ambient diffraction temperature: 80 ± 1 K
• Number of distinct elements: 6
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.012
• Residual factor for significantly intense reflections: 0.009
• Weighted residual factors for all reflections included in the refinement: 0.023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.837
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No