Information card for entry 4321309

Structure parameters

• Formula: C34 H54 N3 O5 Re S2
• Calculated formula: C34 H54 N3 O5 Re S2
• SMILES: [N+](CCCC)(CCCC)(CCCC)CCCC.[Re]12(SCC(=O)N1c1ccc(OC)cc1)(SCC(=O)N2c1ccc(OC)cc1)=O
• Title of publication: Calix[4]arene Rhenium(V) Complexes as Potential Radiopharmaceuticals
• Authors of publication: Kjeld J. C. van Bommel; Willem Verboom; Ron Hulst; Huub Kooijman; Anthony L. Spek; David N. Reinhoudt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 4099 - 4106
• a: 15.715 ± 0.002 Å
• b: 12.045 ± 0.002 Å
• c: 20.022 ± 0.003 Å
• α: 90°
• β: 94.863 ± 0.012°
• γ: 90°
• Cell volume: 3776.3 ± 1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No