Information card for entry 4115146

Structure parameters

• Formula: C28 H28 Cl2 N O P2 Re
• Calculated formula: C28 H28 Cl2 N O P2 Re
• SMILES: [Re]12(Cl)(Cl)([P](CC[O]2CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)#N
• Title of publication: Chemistry of the Strong Electrophilic Metal Fragment [99Tc(N)(PXP)]2+ (PXP = Diphosphine Ligand). A Novel Tool for the Selective Labeling of Small Molecules
• Authors of publication: Cristina Bolzati; Alessandra Boschi; Licia Uccelli; Francesco Tisato; Fiorenzo Refosco; Aldo Cagnolini; Adriano Duatti; Sushumna Prakash; Giuliano Bandoli; Andrea Vittadini
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 11468 - 11479
• a: 20.048 ± 0.004 Å
• b: 13.737 ± 0.003 Å
• c: 20.285 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5586 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0932
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1611
• Weighted residual factors for all reflections included in the refinement: 0.1877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No