Information card for entry 7110525

Structure parameters

• Formula: C16 H18 N3 O P
• Calculated formula: C16 H18 N3 O P
• SMILES: O=P12N(c3ccccc3)CCN1CCNc1ccccc21
• Title of publication: Metallation-induced migration of phosphorus from nitrogen to carbon in 1-oxo-2,8-diphenyl-2,5,8-triaza-1λ5-phosphabicyclo[3.3.0]octane: unusual bonding parameters of the double migration product
• Authors of publication: He, Zhengjie; Modro, Tomasz A.; Van Rooyen, Petrus H.; Bourne, Susan A.
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 9
• Pages of publication: 853
• a: 8.201 ± 0.003 Å
• b: 9.0538 ± 0.0016 Å
• c: 20.266 ± 0.002 Å
• α: 90°
• β: 91.648 ± 0.017°
• γ: 90°
• Cell volume: 1504.1 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1155
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.1833
• Weighted residual factors for all reflections included in the refinement: 0.198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No