Information card for entry 7013870

Structure parameters

• Formula: C47 H42 Cl4 N3 O P2 Re
• Calculated formula: C47 H42 Cl4 N3 O P2 Re
• SMILES: [Re](Cl)(Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(N=NC(=O)c1ccccc1)[NH2]CC#C.C(Cl)Cl
• 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: 33.3037 ± 0.0001 Å
• b: 11.0025 ± 0.0003 Å
• c: 24.7218 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9058.7 ± 0.3 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 7
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0847
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No