Information card for entry 2004621

Structure parameters

• Chemical name: trans-Dichlorotris(dimethylphenylphosphine)isothiocyanatotechnetium(III)
• Formula: C25 H33 Cl2 N P3 S Tc
• Calculated formula: C25 H33 Cl2 N P3 S Tc
• SMILES: [Tc](Cl)(Cl)([P](c1ccccc1)(C)C)([P](c1ccccc1)(C)C)([P](c1ccccc1)(C)C)N=C=S
• Title of publication: Mixed-Ligand Complexes of Technetium. XIV. Structure of <i>trans</i>-[TcCl~2~(NCS)(Me~2~PhP)~3~]
• Authors of publication: Abram, U.; Abram, S.; Dilworth, J. R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 3
• Pages of publication: 605 - 607
• a: 14.997 ± 0.007 Å
• b: 10.84 ± 0.002 Å
• c: 19.16 ± 0.008 Å
• α: 90°
• β: 113.04 ± 0.02°
• γ: 90°
• Cell volume: 2866.3 ± 1.9 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1193
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for all reflections: 0.0891
• Weighted residual factors for significantly intense reflections: 0.0668
• Goodness-of-fit parameter for all reflections: 1.155
• Goodness-of-fit parameter for significantly intense reflections: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No