Information card for entry 4088097

Structure parameters

• Formula: C45 H53 I O4 Sm
• Calculated formula: C45 H53 I O4 Sm
• SMILES: [Sm]1234(I)([O]5CCCC5)([O]5CCCC5)([O]5CCCC5)[c]5([cH]3[c]1([c]2([c]45c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.O1CCCC1
• Title of publication: Divalent Tetra- and Penta-phenylcyclopentadienyl Europium and Samarium Sandwich and Half-Sandwich Complexes: Synthesis, Characterization, and Remarkable Luminescence Properties
• Authors of publication: Kelly, Rory P.; Bell, Toby D. M.; Cox, Rosalind P.; Daniels, Daisy P.; Deacon, Glen B.; Jaroschik, Florian; Junk, Peter C.; Le Goff, Xavier F.; Lemercier, Gilles; Martinez, Agathe; Wang, Jun; Werner, Daniel
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 23
• Pages of publication: 5624
• a: 21.583 ± 0.004 Å
• b: 10.701 ± 0.002 Å
• c: 17.66 ± 0.004 Å
• α: 90°
• β: 104.45 ± 0.03°
• γ: 90°
• Cell volume: 3949.7 ± 1.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.039
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No