Information card for entry 7029651

Structure parameters

• Formula: C16 H16 N3 O7 Re
• Calculated formula: C16 H16 N3 O7 Re
• SMILES: [Re]1(OC(=O)c2[n]1nn(c2)Cc1ccccc1)([OH2])(C#[O])(C#[O])C#[O].O=C(C)C
• 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: 8.6015 ± 0.0009 Å
• b: 10.2481 ± 0.0011 Å
• c: 11.3012 ± 0.0012 Å
• α: 88.95 ± 0.001°
• β: 74.711 ± 0.001°
• γ: 86.081 ± 0.001°
• Cell volume: 958.69 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0181
• Residual factor for significantly intense reflections: 0.0166
• Weighted residual factors for significantly intense reflections: 0.0398
• Weighted residual factors for all reflections included in the refinement: 0.0404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No