Information card for entry 4322861

Structure parameters

• Formula: C43 H42 Cl2 N P2 Re S6
• Calculated formula: C43 H42 Cl2 N P2 Re S6
• SMILES: [Re]123456([P](c7c(S1)cccc7)(c1ccccc1S2)c1ccccc1S3)[P](c1ccccc1S4)(c1ccccc1S5)c1ccccc1S6.CC[NH+](CC)CC.C(Cl)Cl
• 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: 14.2484 ± 0.0002 Å
• b: 15.3108 ± 0.0001 Å
• c: 19.5121 ± 0.0002 Å
• α: 90°
• β: 90.366 ± 0.001°
• γ: 90°
• Cell volume: 4256.56 ± 0.08 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• 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: 0.0794
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for all reflections: 0.1441
• Weighted residual factors for significantly intense reflections: 0.1337
• Goodness-of-fit parameter for all reflections: 1.184
• Goodness-of-fit parameter for significantly intense reflections: 1.221
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No