Information card for entry 4086810

Structure parameters

• Formula: C27 H22 O2 P Re S
• Calculated formula: C27 H22 O2 P Re S
• SMILES: [Re]12345([cH]6[cH]1[cH]2[cH]3[cH]46)([CH](P(=S)(c1ccccc1)c1ccccc1)=[CH]5c1ccccc1)(C#[O])C#[O]
• Title of publication: Reactions of Manganese and Rhenium Vinylidene Complexes with Hydrophosphoryl Compounds
• Authors of publication: Utegenov, Kamil I.; Krivykh, Vasilii V.; Mazhuga, Andrei M.; Chudin, Oleg S.; Smol'yakov, Aleksander F.; Dolgushin, Fedor M.; Goryunov, Evgenii I.; Ustynyuk, Nikolai A.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 23
• Pages of publication: 3903 - 3913
• a: 6.8861 ± 0.0006 Å
• b: 18.3729 ± 0.0014 Å
• c: 18.269 ± 0.0016 Å
• α: 90°
• β: 96.509 ± 0.005°
• γ: 90°
• Cell volume: 2296.5 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0235
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.0509
• Weighted residual factors for all reflections included in the refinement: 0.0514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No