Information card for entry 7005779

Structure parameters

• Common name: (Re(CO)3(NH2CH2CH(pz)2))Br
• Formula: C12 H15 Br N5 O4 Re
• Calculated formula: C12 H15 Br N5 O4 Re
• SMILES: [Br-].[Re]12(C#[O])(C#[O])(C#[O])[n]3n(ccc3)C(n3[n]1ccc3)C[NH2]2.OC
• Title of publication: Rhenium and technetium tricarbonyl complexes anchored by pyrazole-based tripods: novel lead structures for the design of myocardial imaging agents.
• Authors of publication: Maria, Leonor; Cunha, Susana; Videira, Margarida; Gano, Lurdes; Paulo, António; Santos, Isabel C.; Santos, Isabel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 28
• Pages of publication: 3010 - 3019
• a: 12.59 ± 0.0002 Å
• b: 10.0842 ± 0.0002 Å
• c: 14.5569 ± 0.0002 Å
• α: 90 ± 0.001°
• β: 110.319 ± 0.001°
• γ: 90 ± 0.001°
• Cell volume: 1733.14 ± 0.05 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No