Information card for entry 4085468

Structure parameters

• Formula: C29 H26 Br N10 O7 Re
• Calculated formula: C29 H26 Br N10 O7 Re
• SMILES: [Re]12([n]3c4cccc3Cn3[n]1nc(c3)COc1cc(cc(OCc3n[n]2n(c3)C4)c1)Cn1nnc(c1)CCC(=O)OC)(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: 10.4722 ± 0.0004 Å
• b: 16.0868 ± 0.0008 Å
• c: 23.1434 ± 0.0007 Å
• α: 93.303 ± 0.003°
• β: 90.356 ± 0.003°
• γ: 108.644 ± 0.004°
• Cell volume: 3686.8 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0772
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1491
• Weighted residual factors for all reflections included in the refinement: 0.1598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No