Information card for entry 4029986

Structure parameters

• Formula: C25 H49 B2 F4 N2 P
• Calculated formula: C25 H49 B2 F4 N2 P
• SMILES: [P](C1CCCCC1)(C1CCCCC1)(C(=[NH+]C1CCCCC1)NC1CCCCC1)[BH3].[B](F)(F)(F)[F-]
• Title of publication: Synthesis of phosphaguanidines by hydrophosphination of carbodiimides with phosphine boranes.
• Authors of publication: Busacca, Carl A.; Milligan, John A.; Rattanangkool, Eakkaphon; Ramavarapu, Cyrus; Chen, Anji; Saha, Anjan K.; Li, Zhibin; Lee, Heewon; Geib, Steven J.; Wang, Guijun; Senanayake, Chris H.; Wipf, Peter
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 20
• Pages of publication: 9878 - 9887
• a: 12.0541 ± 0.0003 Å
• b: 16.1202 ± 0.0004 Å
• c: 15.0576 ± 0.0003 Å
• α: 90°
• β: 92.0953 ± 0.0012°
• γ: 90°
• Cell volume: 2923.95 ± 0.12 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.381
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No