Information card for entry 4071982

Structure parameters

• Formula: C70 H50 Ba
• Calculated formula: C70 H50 Ba
• SMILES: [c]1(c2ccccc2)([c]2([c]3([c]4([c]51c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)[Ba]23451678[c]2(c3ccccc3)[c]1([c]6([c]7([c]82c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Accessing Decaphenylmetallocenes of Ytterbium, Calcium, and Barium by Desolvation of Solvent-Separated Ion Pairs: Overcoming Adverse Solubility Properties#
• Authors of publication: Deacon, Glen B.; Forsyth, Craig M.; Jaroschik, Florian; Junk, Peter C.; Kay, Danielle L.; Maschmeyer, Thomas; Masters, Anthony F.; Wang, Jun; Field, Leslie D.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 18
• Pages of publication: 4772
• a: 13.0103 ± 0.0004 Å
• b: 13.7274 ± 0.0004 Å
• c: 17.9609 ± 0.0004 Å
• α: 90°
• β: 128.559 ± 0.002°
• γ: 90°
• Cell volume: 2508.37 ± 0.14 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• 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: 0.0662
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No