Information card for entry 4029984

Structure parameters

• Formula: C21 H34 B3 N4 P
• Calculated formula: C25 H36 B N2 P
• SMILES: [P](C(=N/c1ccccc1)/Nc1ccccc1)(C1CCCCC1)(C1CCCCC1)[BH3]
• 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: 8.0389 ± 0.0007 Å
• b: 22.5581 ± 0.0018 Å
• c: 12.9197 ± 0.0011 Å
• α: 90°
• β: 91.043 ± 0.006°
• γ: 90°
• Cell volume: 2342.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0794
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No