Information card for entry 1552162

Structure parameters

• Formula: C40 H44 D6 P2 Ti
• Calculated formula: C40 H50 P2 Ti
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Ti]167892345([cH]2[cH]1[cH]6[cH]7[cH]92)P(P8c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.c1ccccc1
• Title of publication: A selective route to aryl-triphosphiranes and their titanocene-induced fragmentation
• Authors of publication: Schumann, André; Reiß, Fabian; Jiao, Haijun; Rabeah, Jabor; Siewert, Jan-Erik; Krummenacher, Ivo; Braunschweig, Holger; Hering-Junghans, Christian
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 10.0969 ± 0.0014 Å
• b: 17.548 ± 0.002 Å
• c: 20.053 ± 0.003 Å
• α: 90°
• β: 93.959 ± 0.003°
• γ: 90°
• Cell volume: 3544.5 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0442
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No