Information card for entry 4115995

Structure parameters

• Formula: C28 H28 Cl2 N O P2 Tc
• Calculated formula: C28 H28 Cl2 N O P2 Tc
• SMILES: [Tc]12(Cl)(Cl)([P](CC[O]2CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)#N
• Title of publication: Geometrically Controlled Selective Formation of Nitrido Technetium(V) Asymmetrical Heterocomplexes with Bidentate Ligands
• Authors of publication: Cristina Bolzati; Alessandra Boschi; Adriano Duatti; Sushumna Prakash; Licia Uccelli; Fiorenzo Refosco; Francesco Tisato; Giuliano Bandoli
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 4510 - 4511
• a: 20.049 ± 0.006 Å
• b: 13.635 ± 0.003 Å
• c: 20.125 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5502 ± 3 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: 0.0774
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for all reflections: 0.1145
• Weighted residual factors for significantly intense reflections: 0.0976
• Goodness-of-fit parameter for all reflections: 1.036
• Goodness-of-fit parameter for significantly intense reflections: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No