Information card for entry 7041519

Structure parameters

• Formula: C25 H22 F3 N6 O6 Re S
• Calculated formula: C25 H22 F3 N6 O6 Re S
• SMILES: [Re]1([n]2c(cn(n2)Cc2ccccc2)c2[n]1cccc2)([n]1ccc(N(C)C)cc1)(C#[O])(C#[O])C#[O].S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Influence of bidentate ligand donor types on the formation and stability in 2 + 1 fac-[M(I)(CO)3](+) (M = Re, (99m)Tc) complexes.
• Authors of publication: Hayes, Thomas R.; Bottorff, Shalina C.; Slocumb, Winston S.; Barnes, Charles L.; Clark, Aurora E.; Benny, Paul D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 4
• Pages of publication: 1134 - 1144
• a: 8.3595 ± 0.0008 Å
• b: 11.0688 ± 0.001 Å
• c: 14.8076 ± 0.0013 Å
• α: 86.308 ± 0.001°
• β: 87.124 ± 0.001°
• γ: 86.99 ± 0.001°
• Cell volume: 1363.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0206
• Residual factor for significantly intense reflections: 0.0187
• Weighted residual factors for significantly intense reflections: 0.0438
• Weighted residual factors for all reflections included in the refinement: 0.0446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No