Information card for entry 7013868

Structure parameters

• Formula: C50 H49 Cl2 N2 O3 P2 Re
• Calculated formula: C50 H49 Cl2 N2 O3 P2 Re
• SMILES: [Re]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)(Cl)(N=NC(=O)c1ccccc1)=C1OC(CC1)C.OCC
• Title of publication: Synthesis, characterisation and molecular structure of Re(III) 2-oxacyclocarbenes stabilised by a benzoyldiazenido ligand.
• Authors of publication: Marvelli, Lorenza; Mantovani, Nicoletta; Marchi, Andrea; Rossi, Roberto; Brugnati, Michele; Peruzzini, Maurizio; Barbaro, Pierluigi; de los Rios, Isaac; Bertolasi, Valerio
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2004
• Journal issue: 5
• Pages of publication: 713 - 722
• a: 18.5316 ± 0.0003 Å
• b: 11.917 ± 0.0002 Å
• c: 20.5233 ± 0.0004 Å
• α: 90°
• β: 91.718 ± 0.001°
• γ: 90°
• Cell volume: 4530.35 ± 0.14 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.0799
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No