Information card for entry 4068963

Structure parameters

• Formula: C10 H15 B9 N O3 Re
• Calculated formula: C10.01 H15 B9 N0.99 O3 Re
• SMILES: [Re]1234(C#[O])(C#[O])(C#[O])[CH]567[BH]891[BH]1%102[BH]2%113[C]3%12%13(c%14ccccc%14)[BH]452[BH]27%12[BH]468[BH]591[BH]%10%113[BH]%13245
• Title of publication: Functionalized Carborane Complexes of the [M(CO)2(NO)]2+Core (M =99mTc, Re): A New Class of Organometallic Probes for Correlatedin Vitroandin VivoImaging
• Authors of publication: Armstrong, Andrea F.; Lebert, Julie M.; Brennan, John D.; Valliant, John F.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 10
• Pages of publication: 2986
• a: 8.0428 ± 0.0009 Å
• b: 7.0814 ± 0.0008 Å
• c: 29.321 ± 0.003 Å
• α: 90°
• β: 96.073 ± 0.002°
• γ: 90°
• Cell volume: 1660.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0404
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.042
• Goodness-of-fit parameter for all reflections included in the refinement: 0.875
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No