Information card for entry 2213744

Structure parameters

• Chemical name: (<i>N</i>-Phenyl-2-{2'-[(phenylethylcarbamoyl)methoxy]biphenyl-2-yloxy}- <i>N</i>-ethylacetamide-κ^4^<i>O</i>)(2,4,6-trinitrophenolato-κ<i>O</i>) bis(2,4,6-trinitrophenolato-κ^2^<i>O</i>,<i>O</i>')gadolinium(III)
• Formula: C50 H38 Gd N11 O25
• Calculated formula: C50 H38 Gd N11 O25
• SMILES: [Gd]12345([O]=C(N(c6ccccc6)CC)C[O]1c1ccccc1c1ccccc1[O]3CC(N(c1ccccc1)CC)=[O]2)(Oc1c(N(=[O]4)=O)cc(N(=O)=O)cc1N(=O)=O)(Oc1c(N(=[O]5)=O)cc(N(=O)=O)cc1N(=O)=O)Oc1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O
• Title of publication: (<i>N</i>-Phenyl-2-{2'-[(phenylethylcarbamoyl)methoxy]biphenyl-2-yloxy}-<i>N</i>-ethylacetamide-κ^4^<i>O</i>)(2,4,6-trinitrophenolato-κ<i>O</i>)bis(2,4,6-trinitrophenolato-κ^2^<i>O</i>,<i>O</i>')gadolinium(III)
• Authors of publication: Yan-Ling Guo; Ya-Wen Wang; Wei Dou; Wei-Sheng Liu; Da-Qi Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: m1619 - m1620
• a: 20.125 ± 0.002 Å
• b: 16.7778 ± 0.0018 Å
• c: 16.6491 ± 0.0018 Å
• α: 90°
• β: 105.051 ± 0.002°
• γ: 90°
• Cell volume: 5428.8 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0713
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes