Information card for entry 4117720

Structure parameters

• Formula: C37 H51 Cl N3 P
• Calculated formula: C37 H51 Cl N3 P
• SMILES: ClP1N(C(N1c1c(cccc1C(C)C)C(C)C)=Nc1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Synthesis, Reactivity, and Computational Analysis of Halophosphines Supported by Dianionic Guanidinate Ligands
• Authors of publication: Allison L. Brazeau; Mikko M. Hänninen; Heikki M. Tuononen; Nathan D. Jones; Paul J. Ragogna
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 5398 - 5414
• a: 15.829 ± 0.003 Å
• b: 11.199 ± 0.002 Å
• c: 24.175 ± 0.008 Å
• α: 90°
• β: 125.42 ± 0.02°
• γ: 90°
• Cell volume: 3492.3 ± 1.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0932
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No