Information card for entry 7114325

Structure parameters

• Formula: C10 H18 I3 La N2 S3
• Calculated formula: C10 H18 I3 La N2 S3
• SMILES: [La]12(I)(I)(I)([S]3CC[S]1CC[S]2CC3)([N]#CC)[N]#CC
• Title of publication: Unique crown thioether complexes of f elements: the crystal structure of U(iii) and La(iii) complexes of 1,4,7-trithiacyclononane
• Authors of publication: Karmazin, Lydia; Mazzanti, Marinella; Pécaut, Jacques
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 6
• Pages of publication: 654
• a: 15.4185 ± 0.0007 Å
• b: 9.1565 ± 0.0004 Å
• c: 15.1299 ± 0.0007 Å
• α: 90°
• β: 99.993 ± 0.001°
• γ: 90°
• Cell volume: 2103.63 ± 0.16 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• 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: 0.0335
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No