Information card for entry 8103117

Structure parameters

• Chemical name: tris(dibenzoylmethanato) -[(R,R)-6,6-dimethyl-3-pyridin-2-yl-5,6,7,8- tetrahydro-5,7-methanoisoquinoline)]gadolinium(III)
• Formula: C62 H51 Gd N2 O6
• Calculated formula: C62 H51 Gd N2 O6
• SMILES: c1cccc2c3cc4c(c[n]3[Gd]356([n]12)([O]=C(c1ccccc1)C=C(c1ccccc1)O3)([O]=C(c1ccccc1)C=C(c1ccccc1)O5)OC(=CC(c1ccccc1)=[O]6)c1ccccc1)[C@H]1C([C@@H](C4)C1)(C)C
• Title of publication: Crystal structure of tris(dibenzoylmethanato)-[(R,R)-6,6-dimethyl-3-pyridin-2-yl-5,6,7,8-tetrahydro-5,7-methanoisoquinoline)]gadolinium(III), Gd(C15H11O2)3(C17H18N2)
• Authors of publication: Xi-Li Li; Xiaoxia Niu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2011
• Journal volume: 226
• Journal issue: 3
• Pages of publication: 347
• a: 9.504 ± 0.002 Å
• b: 20.748 ± 0.005 Å
• c: 12.704 ± 0.003 Å
• α: 90°
• β: 92.432 ± 0.004°
• γ: 90°
• Cell volume: 2502.8 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0603
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No