Information card for entry 4336679

Structure parameters

• Formula: C27 H31 B11 Cl11 Li N3 O2 P
• Calculated formula: C27 H31 B11 Cl11 Li N3 O2 P
• SMILES: Cl[B]1234[C]567([N]8=N[N](=P(c9ccccc9)(c9ccccc9)c9ccccc9)[Li]8([O]8CCCC8)[O]8CCCC8)[B]891(Cl)[B]1%105(Cl)[B]5%116(Cl)[B]627(Cl)[B]27%11(Cl)[B]%11%105(Cl)[B]591(Cl)[B]138(Cl)[B]462(Cl)[B]7%1151Cl
• Title of publication: Observation of Room Temperature B-Cl Activation of the HCB11Cl11- Anion and Isolation of a Stable Anionic Carboranyl Phosphazide
• Authors of publication: Allen L. Chan; Javier Fajardo; James H. Wright; Matthew Asay; Vincent Lavallo
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 12308 - 12310
• a: 12.7459 ± 0.0003 Å
• b: 16.8796 ± 0.0004 Å
• c: 19.9589 ± 0.0005 Å
• α: 90°
• β: 98.934 ± 0.002°
• γ: 90°
• Cell volume: 4241.98 ± 0.18 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• 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: 0.1089
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes