Information card for entry 7704995

Structure parameters

• Common name: cis-dichloro-[2-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-4-nitropheno-lato-N,O]-oxo-(triphenylphosphine)-rhenium(V)
• Chemical name: cis-dichloro-[2-(4,4-dimethyl-4,5-dihydro-1,3-oxazol-2-yl)-4-nitropheno-lato-N,O]-oxo-(triphenylphosphine)-rhenium(V)
• Formula: C29 H26 Cl2 N2 O5 P Re
• Calculated formula: C29 H26 Cl2 N2 O5 P Re
• SMILES: [Re]1(=O)(Cl)(Cl)([N]2=C(OCC2(C)C)c2c(O1)ccc(c2)N(=O)=O)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Isomers in chlorido and alkoxido-substituted oxidorhenium(v) complexes: effects on catalytic epoxidation activity.
• Authors of publication: Schachner, Jörg A; Belaj, Ferdinand; Mösch-Zanetti, Nadia C
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 32
• Pages of publication: 11142 - 11149
• a: 10.7088 ± 0.0004 Å
• b: 10.7534 ± 0.0004 Å
• c: 12.8027 ± 0.0005 Å
• α: 77.6402 ± 0.0017°
• β: 87.6176 ± 0.0018°
• γ: 82.1537 ± 0.0018°
• Cell volume: 1426.54 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0327
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections included in the refinement: 0.0636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No