Information card for entry 4337247

Structure parameters

• Common name: fac-[ReI(CO)3(10)]
• Chemical name: fac-triscarbonyl(2-(((3-phenylisoxazol-5-yl)methyl)(pyridin-2-ylmethyl)amino)acetate)rhenium(I)
• Formula: C22 H20 N3 O7 Re
• Calculated formula: C22 H20 N3 O7 Re
• SMILES: [Re]12(OC(=O)C[N]2(Cc2[n]1cccc2)Cc1onc(c1)c1ccccc1)(C#[O])(C#[O])C#[O].OC
• Title of publication: Cu-Free 1,3-Dipolar Cycloaddition Click Reactions To Form Isoxazole Linkers in Chelating Ligands for fac-[M(I)(CO)3](+) Centers (M = Re, (99m)Tc).
• Authors of publication: Bottorff, Shalina C.; Kasten, Benjamin B.; Stojakovic, Jelena; Moore, Adam L.; Macgillivray, Leonard R.; Benny, Paul D.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 4
• Pages of publication: 1943 - 1945
• a: 8.1342 ± 0.0008 Å
• b: 12.5836 ± 0.0013 Å
• c: 12.8618 ± 0.0013 Å
• α: 117.169 ± 0.005°
• β: 101.227 ± 0.005°
• γ: 97.439 ± 0.005°
• Cell volume: 1112.3 ± 0.2 ų
• Cell temperature: 190 K
• Ambient diffraction temperature: 190 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: 0.044
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.0713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No