Information card for entry 7051540

Structure parameters

• Common name: Lutetium betain-complex
• Formula: C84 H80 Lu2 O4 P2
• Calculated formula: C84 H80 Lu2 O4 P2
• SMILES: [C]123c4c([O](C)[Lu]562([C]27=P(c8c6cccc8)(c6ccccc6[Lu]37([O](c3c2cccc3)C)([O]2CCCC2)c2c(P=1(c1ccccc51)c1ccccc1)cccc2)c1ccccc1)[O]1CCCC1)cccc4.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Synthesis and molecular structures of the first phosphoranylidene complexes of rare earth metals
• Authors of publication: Rufanov, Konstantin A.; Müller, Bernd H.; Spannenberg, Anke; Rosenthal, Uwe
• Journal of publication: New Journal of Chemistry
• Year of publication: 2006
• Journal volume: 30
• Journal issue: 1
• Pages of publication: 29
• a: 14.192 ± 0.005 Å
• b: 12.461 ± 0.004 Å
• c: 20.49 ± 0.005 Å
• α: 90°
• β: 105.51 ± 0.03°
• γ: 90°
• Cell volume: 3491.6 ± 1.9 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.1371
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.1929
• Weighted residual factors for all reflections included in the refinement: 0.2278
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No