Information card for entry 4063314

Structure parameters

• Formula: C89 H76 B Cl2 N3 O2 P3 Re
• Calculated formula: C89 H76 B Cl2 N3 O2 P3 Re
• SMILES: [Re]12([P](CC(C[P]1(c1ccccc1)c1ccccc1)(C[P]2(c1ccccc1)c1ccccc1)C)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C1=CC(n2[n+]1nc1c2cccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl
• 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: 10.7561 ± 0.0001 Å
• b: 18.3415 ± 0.0002 Å
• c: 20.4445 ± 0.0002 Å
• α: 68.8734 ± 0.0004°
• β: 83.3823 ± 0.0004°
• γ: 81.3935 ± 0.0006°
• Cell volume: 3711.66 ± 0.06 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No