Information card for entry 7012299

Structure parameters

• Chemical name: compound 2a
• Formula: C16 H24 N O7 Re S4
• Calculated formula: C16 H24 N O7 Re S4
• SMILES: [Re]12(=O)(S[C@H]3C(=O)OC(=O)[C@H]3S1)S[C@H]1C(=O)OC(=O)[C@H]1S2.[N+](CC)(CC)(CC)CC
• Title of publication: New routes to bioconjugates of rhenium using the oxobis(dithiolato)rhenate(v) core
• Authors of publication: Choudhry, Uzma; Greenland, William E. P.; Goddard, William A.; Maclennan, Tom A. J.; Teat, Simon J.; Blower, Philip J.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 3
• Pages of publication: 311
• a: 12.4936 ± 0.0004 Å
• b: 19.2134 ± 0.0006 Å
• c: 9.2046 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2209.51 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0243
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections included in the refinement: 0.0576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.69 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No