Information card for entry 4322858

Structure parameters

• Formula: C36 H28 Cl O2 P2 Re S2
• Calculated formula: C36 H28 Cl O2 P2 Re S2
• SMILES: [Re]12(Cl)(Sc3c([P]1(c1ccccc1)c1ccccc1)cccc3)(Sc1c(P(=[O]2)(c2ccccc2)c2ccccc2)cccc1)=O
• Title of publication: Synthesis and Characterization of Rhenium Phosphinothiolate Complexes. Crystal and Molecular Structures of [HNEt3][Re{P(C6H4S)3}2], [ReOCl{OP(C6H5)2(C6H4S)}{(P(C6H5)2(C6H4S)}], [Re2O5{P(C6H5)2(C6H4S)}2], and [ReOCl{OP(C6H5)2(2-SC6H3-3-SiMe3)}2]
• Authors of publication: Paulo Perez-Lourido; J. Romero; J. Garcia-Vazquez; Antonio Sousa; Kevin P. Maresca; David J. Rose; Jon Zubieta
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 3331 - 3336
• a: 9.3427 ± 0.0001 Å
• b: 11.9075 ± 0.0001 Å
• c: 16.8504 ± 0.0001 Å
• α: 98.177 ± 0.001°
• β: 104.132 ± 0.001°
• γ: 109 ± 0.001°
• Cell volume: 1667.8 ± 0.03 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for all reflections: 0.0747
• Weighted residual factors for significantly intense reflections: 0.0711
• Goodness-of-fit parameter for all reflections: 1.099
• Goodness-of-fit parameter for significantly intense reflections: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No