Information card for entry 7116060

Structure parameters

• Formula: C63 H76 B Cl N2 O4 P3 Re
• Calculated formula: C63 H76 B Cl N2 O4 P3 Re
• SMILES: [Re]12([P](c3ccccc3)(c3ccccc3)CC[P]1(c1ccc(C3=c4[n]([B](n5c3c(c(c5C)CC)C)(C)C)c(c(c4C)CC)C)cc1)CC[P]2(c1ccccc1)c1ccccc1)(C#[O])(C#[O])Cl.O1CCCC1.O1CCCC1
• Title of publication: Re and ^99m^Tc complexes of BodP3 - multi-modality imaging probes
• Authors of publication: Laura H. Davies; Benjamin B. Kasten; Paul D. Benny; Rory L. Arrowsmith; Haobo Ge'Sofia I. Pascu; Stan W. Botchway; William Clegg; Ross W. Harrington; Lee J. Higham
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 15503
• a: 12.0578 ± 0.0008 Å
• b: 15.8145 ± 0.0012 Å
• c: 32.8027 ± 0.0016 Å
• α: 84.193 ± 0.005°
• β: 89.183 ± 0.005°
• γ: 89.699 ± 0.006°
• Cell volume: 6222.3 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1725
• Weighted residual factors for all reflections included in the refinement: 0.1927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No