Information card for entry 4078911

Structure parameters

• Formula: C8 H22 B10 F3 N3 O2
• Calculated formula: C8 H22 B10 F3 N3 O2
• SMILES: N(C[C]1234[CH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121)C(=[NH2+])NCC.FC(F)(F)C(=O)[O-]
• Title of publication: Room-Temperature Synthesis of Re(I) and Tc(I) Metallocarboranes
• Authors of publication: El-Zaria, Mohamed E.; Janzen, Nancy; Valliant, John F.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 16
• Pages of publication: 5940
• a: 12.0868 ± 0.0008 Å
• b: 13.6079 ± 0.0009 Å
• c: 10.8596 ± 0.0007 Å
• α: 90°
• β: 97.94 ± 0.003°
• γ: 90°
• Cell volume: 1769 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0918
• Residual factor for significantly intense reflections: 0.0818
• Weighted residual factors for significantly intense reflections: 0.2486
• Weighted residual factors for all reflections included in the refinement: 0.2565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.527
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No