Information card for entry 4085467

Structure parameters

• Formula: C23 H19 Br N7 O6 Re
• Calculated formula: C23 H19 Br N7 O6 Re
• SMILES: [Re]12([n]3nc4COc5cc(cc(OCc6cn(Cc7cccc([n]17)Cn3c4)[n]2n6)c5)CO)(C#[O])(C#[O])C#[O].[Br-]
• Title of publication: [Re(CO)3]+Complexes ofexo-Functionalized Tridentate “Click” Macrocycles: Synthesis, Stability, Photophysical Properties, Bioconjugation, and Antibacterial Activity
• Authors of publication: Noor, Asif; Huff, Gregory S.; Kumar, Sreedhar V.; Lewis, James E. M.; Paterson, Brett M.; Schieber, Christine; Donnelly, Paul S.; Brooks, Heather J. L.; Gordon, Keith C.; Moratti, Stephen C.; Crowley, James D.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 24
• Pages of publication: 7031
• a: 9.5826 ± 0.0017 Å
• b: 11.031 ± 0.002 Å
• c: 13.594 ± 0.003 Å
• α: 66.484 ± 0.011°
• β: 76.119 ± 0.011°
• γ: 70.788 ± 0.011°
• Cell volume: 1234.4 ± 0.4 ų
• Cell temperature: 89 ± 2 K
• Ambient diffraction temperature: 89 ± 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: 0.0996
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1573
• Weighted residual factors for all reflections included in the refinement: 0.1866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No