Information card for entry 7229669

Structure parameters

• Formula: C39 H31 N O2 P2
• Calculated formula: C39 H31 N O2 P2
• SMILES: P(=O)(C(P(=O)(c1ccccc1)c1ccccc1)Nc1ccccc1C#Cc1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Catalyst- and solvent-free bisphosphinylation of isothiocyanates: a practical method for the synthesis of bisphosphinoylaminomethanes
• Authors of publication: Wen, Li-Rong; Sun, Yong-Xu; Zhang, Jin-Wei; Guo, Wei-Si; Li, Ming
• Journal of publication: Green Chemistry
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 1
• Pages of publication: 125
• a: 11.651 ± 0.004 Å
• b: 11.814 ± 0.003 Å
• c: 23.05 ± 0.007 Å
• α: 90°
• β: 101.391 ± 0.004°
• γ: 90°
• Cell volume: 3110.2 ± 1.6 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 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: 0.0812
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.23
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No