Information card for entry 4077134

Structure parameters

• Formula: C36 H39 Cl2 Mo N O P2 S2
• Calculated formula: C36 H39 Cl2 Mo N O P2 S2
• SMILES: [Mo]1234([S]=C(S1)N1CCCC1)([P](CC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])[CH2]=[CH]3C4.C(Cl)Cl
• Title of publication: Syntheses, Reactivity, and Stereochemistry of η3-Allyl Dithio-Molybdenum Complexes: Crystal Structures ofendo-[Mo(η3-C3H5)(η2-S2CNC4H8)(CO)(η2-dppe)],endo-[Mo(η3-C3H5){η2-S2P(OEt)2}(CO)(η2-dppe)],exo-,endo-[Mo(η3-C3H5)(η2-S2CNC4H8)(CO)(η2-dppm)], andendo-[Mo(η3-C3H5){η2-S2P(OEt)2}(CO)(η2-dppm)]
• Authors of publication: Yih, Kuang-Hway; Lee, Gene-Hsiang; Huang, Shou-Ling; Wang, Yu
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 26
• Pages of publication: 5767
• a: 11.32 ± 0.0001 Å
• b: 15.8152 ± 0.0002 Å
• c: 19.6732 ± 0.0002 Å
• α: 90°
• β: 90.3932 ± 0.0004°
• γ: 90°
• Cell volume: 3521.97 ± 0.07 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No