Information card for entry 4079219

Structure parameters

• Formula: C42 H39 Cl4 O2 P2 Re
• Calculated formula: C42 H39 Cl4 O2 P2 Re
• SMILES: [Re]1(Cl)(Cl)([P](c2ccccc2)(c2ccccc2)c2ccccc2)(OCCCC1=C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)=O.C(Cl)Cl
• Title of publication: Synthesis of Alkenyl Ylide Complexes from Reactions of ReOCl2(OEt)(PPh3)2with Alkynols
• Authors of publication: Poon, Ka Chun; Shi, Chuan; Sung, Herman H.-Y.; Williams, Ian D.; Lin, Zhenyang; Jia, Guochen
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 20
• Pages of publication: 7085
• a: 11.5153 ± 0.0014 Å
• b: 11.7918 ± 0.0014 Å
• c: 16.5896 ± 0.0019 Å
• α: 83.603 ± 0.002°
• β: 74.526 ± 0.002°
• γ: 67.088 ± 0.002°
• Cell volume: 1999.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No