Information card for entry 4107453

Structure parameters

• Formula: C34 H68 Br N6 Na O11
• Calculated formula: C34 H60 Br N6 Na O11
• SMILES: [Br-].[Na]123456[O]=C(OC(C)(C)C)C[N]73CC[N]6(CC[N]5(CC[N]4(CC7)CC(=[O]1)OC(C)(C)C)CC(=[O]2)OC(C)(C)C)Cc1ccncc1.O.O.O.O.O.N#CC
• Title of publication: Synthesis and Spectroscopic Properties of a Prototype Single Molecule Dual Imaging Agent Comprising a Heterobimetallic Rhenium-Gadolinium Complex
• Authors of publication: Thelma Koullourou; Louise S. Natrajan; Hiren Bhavsar; Simon J.A. Pope; Jianghua Feng; Johanna Narvainen; Rachel Shaw; Emma Scales; Risto Kauppinen; Alan M. Kenwright; Stephen Faulkner
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 2178 - 2179
• a: 10.112 ± 0.002 Å
• b: 10.838 ± 0.002 Å
• c: 20.948 ± 0.004 Å
• α: 81.12 ± 0.03°
• β: 79.24 ± 0.03°
• γ: 84 ± 0.03°
• Cell volume: 2221.6 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0842
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.2014
• Weighted residual factors for all reflections included in the refinement: 0.2205
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.69057 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No