Information card for entry 4340416

Structure parameters

• Formula: C12 H14 Br N2 O3 Re S
• Calculated formula: C12 H14 Br N2 O3 Re S
• SMILES: [Re]12([S](CCc3[n]1cccc3)CC[NH2]2)(C#[O])(C#[O])C#[O].[Br-]
• Title of publication: (S)-(2-(2'-Pyridyl)ethyl)cysteamine and (S)-(2-(2'-pyridyl)ethyl)-d,l-homocysteine as ligands for the "fac-[M(CO)(3)](+)" (M = Re, (99m)Tc) core.
• Authors of publication: Karagiorgou, O.; Patsis, G.; Pelecanou, M.; Raptopoulou, C. P.; Terzis, A.; Siatra-Papastaikoudi, T; Alberto, R.; Pirmettis, I.; Papadopoulos, M.
• Journal of publication: Inorganic chemistry
• Year of publication: 2005
• Journal volume: 44
• Journal issue: 12
• Pages of publication: 4118 - 4120
• a: 9.981 ± 0.003 Å
• b: 14.23 ± 0.003 Å
• c: 12.264 ± 0.003 Å
• α: 90°
• β: 112.747 ± 0.009°
• γ: 90°
• Cell volume: 1606.4 ± 0.7 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No