Information card for entry 7041518

Structure parameters

• Formula: C21 H22 N5 O6 Re
• Calculated formula: C21 H22 N5 O6 Re
• SMILES: [Re]1(OC(=O)c2[n]1nn(c2)Cc1ccccc1)([n]1ccc(N(C)C)cc1)(C#[O])(C#[O])C#[O].OC
• 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: 9.0901 ± 0.0017 Å
• b: 9.3897 ± 0.0018 Å
• c: 14.34 ± 0.003 Å
• α: 101.832 ± 0.002°
• β: 98.774 ± 0.002°
• γ: 94.619 ± 0.002°
• Cell volume: 1176 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0177
• Residual factor for significantly intense reflections: 0.0166
• Weighted residual factors for significantly intense reflections: 0.0429
• Weighted residual factors for all reflections included in the refinement: 0.0432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No