Information card for entry 4332631

Structure parameters

• Formula: C12 H17 B9 Na O8 Re
• Calculated formula: C12 H17 B9 Na O8 Re
• SMILES: Oc1ccc(cc1)[C]1234[BH]567[CH]89%10[Re]%11%125([BH]5%13%10[BH]%10%149[BH]168[BH]13%10[BH]35%14[BH]5%12%13[BH]27%11[BH]4135)(C#[O])(C#[O])C#[O].[Na+].O.O.OC.O
• Title of publication: Microwave-Assisted Synthesis of 3,1,2- and 2,1,8-Re(I) and99mTc(I)−Metallocarborane Complexes
• Authors of publication: Green, Andrew E. C.; Causey, Patrick W.; Louie, Anika S.; Armstrong, Andrea F.; Harrington, Laura E.; Valliant, John F.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 15
• Pages of publication: 5727 - 5729
• a: 11.789 ± 0.0005 Å
• b: 24.5236 ± 0.0009 Å
• c: 7.1903 ± 0.0003 Å
• α: 90°
• β: 94.935 ± 0.002°
• γ: 90°
• Cell volume: 2071.07 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0814
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.551
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No