Information card for entry 7107040

Structure parameters

• Formula: C42 H42 N6 O6 P3 Sm
• Calculated formula: C42 H42 N6 O6 P3 Sm
• Title of publication: Structure, resolution and chirooptical analysis of stable lanthanide complexes of a pyridylmethylphosphinate triazacyclonane ligand
• Authors of publication: James W. Walton; Lorenzo Di Bari; David Parker; Gennaro Pescitelli; Horst Puschmann; Dmitry S. Yufit
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 12289
• a: 15.0707 ± 0.0004 Å
• b: 22.5655 ± 0.0005 Å
• c: 15.9329 ± 0.0004 Å
• α: 90°
• β: 112.336 ± 0.01°
• γ: 90°
• Cell volume: 5011.9 ± 0.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No