Information card for entry 4063313

Structure parameters

• Formula: C61 H52 N2 O2 P3 Re
• Calculated formula: C61 H52 N2 O2 P3 Re
• SMILES: [Re]12([P](CC(C)(C[P]1(c1ccccc1)c1ccccc1)C[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#CC(n1nccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis of Heterocyclic Ligands by Diheterocyclization at the Rhenium(I) Allenylidene [(triphos)(CO)2Re{C=C=CPh2}](OSO2CF3). 1. Reactivity with Dipolar N,N-Heterocycles
• Authors of publication: Nicoletta Mantovani; Paola Bergamini; Andrea Marchi; Lorenza Marvelli; Roberto Rossi; Valerio Bertolasi; Valeria Ferretti; Isaac de los Rios; Maurizio Peruzzini
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 2
• Pages of publication: 416 - 426
• a: 19.9767 ± 0.0002 Å
• b: 19.9099 ± 0.0002 Å
• c: 25.849 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10281 ± 0.2 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0935
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No