Information card for entry 7029652

Structure parameters

• Formula: C33 H29 N3 O6 P Re
• Calculated formula: C33 H29 N3 O6 P Re
• SMILES: [Re]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)(OC(=O)c2[n]1nn(c2)Cc1ccccc1)(C#[O])(C#[O])C#[O].OCC
• 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: 10.1876 ± 0.0014 Å
• b: 10.5072 ± 0.0014 Å
• c: 15.09 ± 0.002 Å
• α: 86.062 ± 0.001°
• β: 70.417 ± 0.001°
• γ: 86.951 ± 0.001°
• Cell volume: 1517.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0145
• Residual factor for significantly intense reflections: 0.0141
• Weighted residual factors for significantly intense reflections: 0.0338
• Weighted residual factors for all reflections included in the refinement: 0.0339
• 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