Information card for entry 7029653

Structure parameters

• Formula: C49 H39 Cl3 N3 O4 P2 Re
• Calculated formula: C49 H39 Cl3 N3 O4 P2 Re
• SMILES: [Re]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)(OC(=O)c2[n]1nn(c2)Cc1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O].ClC(Cl)Cl
• Title of publication: Rhenium and technetium bi- and tricarbonyl complexes in a new strategy for biomolecule incorporation using click chemistry.
• Authors of publication: Hayes, Thomas R; Kasten, Benjamin B; Barnes, Charles L; Benny, Paul D
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 19
• Pages of publication: 6998 - 7001
• a: 17.1322 ± 0.0006 Å
• b: 12.29 ± 0.0004 Å
• c: 21.1693 ± 0.0008 Å
• α: 90°
• β: 100.763 ± 0.001°
• γ: 90°
• Cell volume: 4378.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0426
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0537
• Weighted residual factors for all reflections included in the refinement: 0.0587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No