Information card for entry 4075116

Structure parameters

• Formula: C22 H22 Br P S
• Calculated formula: C22 H22 Br P S
• SMILES: Brc1cc(P(=S)(c2ccccc2)c2ccccc2)cc(c1)C(C)(C)C
• Title of publication: The First O,C,S-Coordinating Pincer-Type Ligand and Its Application to the Synthesis of a Triorganotin Cation Stabilized by Two Different Donor Atoms†
• Authors of publication: Fischer, Jan; Schürmann, Markus; Mehring, Michael; Zachwieja, Uwe; Jurkschat, Klaus
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 11
• Pages of publication: 2886
• a: 8.9777 ± 0.0002 Å
• b: 9.3145 ± 0.0002 Å
• c: 24.3328 ± 0.0006 Å
• α: 90°
• β: 93.1687 ± 0.0012°
• γ: 90°
• Cell volume: 2031.67 ± 0.08 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 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: 0.0783
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0533
• Weighted residual factors for all reflections included in the refinement: 0.0592
• Goodness-of-fit parameter for all reflections included in the refinement: 0.864
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No