Information card for entry 4082397

Structure parameters

• Formula: C29 H27 P S
• Calculated formula: C29 H27 P S
• SMILES: P(c1ccccc1)(=S)(c1ccccc1)C/C(=C/c1ccc(C)cc1)c1ccc(cc1)C
• Title of publication: Chemoselective Phosphination of Titanacyclobutene: A Convenient Method for Synthesis of Allylphosphine Derivatives
• Authors of publication: Zhou, Yiqing; Chen, Chao; Yan, Xiaoyu; Xi, Chanjuan
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 4
• Pages of publication: 844
• a: 8.8034 ± 0.0018 Å
• b: 10.436 ± 0.002 Å
• c: 14.242 ± 0.003 Å
• α: 91.6 ± 0.03°
• β: 98.77 ± 0.03°
• γ: 113.77 ± 0.03°
• Cell volume: 1177.7 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No