Information card for entry 4065373

Structure parameters

• Formula: B5 H12 N O12
• Calculated formula: B5 H12 N O12
• SMILES: [B]12(OB(OB(O1)O)O)OB(OB(O2)O)O.[NH4+].O.O
• Title of publication: Highly Active Iridium(III)‒NHC System for the Catalytic B‒N Bond Activation and Subsequent Solvolysis of Ammonia‒Borane
• Authors of publication: Fortman, George C.; Slawin, Alexandra M. Z.; Nolan, Steven P.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 20
• Pages of publication: 5487
• a: 11.304 ± 0.006 Å
• b: 11.02 ± 0.006 Å
• c: 9.152 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1140.1 ± 1.1 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 41
• Hermann-Mauguin space group symbol: A e a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0242
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0605
• Weighted residual factors for all reflections included in the refinement: 0.0606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No