Information card for entry 4088102

Structure parameters

• Formula: C110 H130 Br2 O10 Sm2
• Calculated formula: C102 H114 Br2 O8 Sm2
• SMILES: [O]1(CCCC1)[Sm]12345([c]6([c]2([c]3([c]4([c]56c2ccccc2)c2ccccc2)c2ccccc2)c2ccccc2)c2ccccc2)([O]2CCCC2)[Br][Sm]2345([Br]1)([c]1([c]2([c]3([c]4([c]51c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)([O]1CCCC1)[O]1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1.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: 11.999 ± 0.001 Å
• b: 17.993 ± 0.001 Å
• c: 23.591 ± 0.001 Å
• α: 90°
• β: 99.168 ± 0.001°
• γ: 90°
• Cell volume: 5028.2 ± 0.5 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0448
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No