Information card for entry 4075735

Structure parameters

• Formula: C15 H36 B I N P
• Calculated formula: C15 H36 B I N P
• SMILES: C1CC(CC[N+]1(C)C)[P](C(C)(C)C)(C(C)(C)C)[BH3].[I-]
• Title of publication: Experimental and Computational Study of Steric and Electronic Effects on the Coordination of Bulky, Water-Soluble Alkylphosphines to Palladium under Reducing Conditions: Correlation to Catalytic Activity
• Authors of publication: DeVasher, Rebecca B.; Spruell, Jason M.; Dixon, David A.; Broker, Grant A.; Griffin, Scott T.; Rogers, Robin D.; Shaughnessy, Kevin H.
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 5
• Pages of publication: 962
• a: 11.7778 ± 0.0017 Å
• b: 11.5772 ± 0.0017 Å
• c: 14.397 ± 0.002 Å
• α: 90°
• β: 90.233 ± 0.003°
• γ: 90°
• Cell volume: 1963.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0212
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections included in the refinement: 0.047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No