Information card for entry 4342057

Structure parameters

• Formula: C33 H32 N P2 Re S3
• Calculated formula: C33 H32 N P2 Re S3
• SMILES: [Re]123(SCC[P]2(c2ccccc2)c2ccccc2)(SCC[P]1(c1ccccc1)c1ccccc1)Sc1[n]3cccc1
• Title of publication: Reactivity of the [M(PS)2](+) Building Block (M = Re(III) and (99m)Tc(III); PS = Phosphinothiolate) toward Isopropylxanthate and Pyridine-2-thiolate.
• Authors of publication: Salvarese, Nicola; Dolmella, Alessandro; Refosco, Fiorenzo; Bolzati, Cristina
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 4
• Pages of publication: 1634 - 1644
• a: 10.21123 ± 0.00012 Å
• b: 12.79865 ± 0.00017 Å
• c: 24.1186 ± 0.0003 Å
• α: 90°
• β: 94.6997 ± 0.001°
• γ: 90°
• Cell volume: 3141.46 ± 0.07 ų
• Cell temperature: 243.1 ± 0.1 K
• Ambient diffraction temperature: 243.1 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0368
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0594
• Weighted residual factors for all reflections included in the refinement: 0.0617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.197
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No