Information card for entry 4117725

Structure parameters

• Formula: C56 H66 N6 P2
• Calculated formula: C56 H66 N6 P2
• SMILES: P12P(N(/C(=N/c3c(cc(cc3C)C)C)N1c1c(cc(C)cc1C)C)c1c(cc(cc1C)C)C)N(/C(=N\c1c(cc(cc1C)C)C)N2c1c(cc(cc1C)C)C)c1c(cc(cc1C)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: 15.278 ± 0.003 Å
• b: 21.301 ± 0.004 Å
• c: 21.126 ± 0.007 Å
• α: 90°
• β: 133.195 ± 0.017°
• γ: 90°
• Cell volume: 5012 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.1388
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.1766
• Weighted residual factors for all reflections included in the refinement: 0.23
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No