Information card for entry 4087944

Structure parameters

• Formula: C21 H18 N P S
• Calculated formula: C21 H18 N P S
• SMILES: S=P1(C(=Nc2c1ccc(c2)C)c1ccccc1)Cc1ccccc1
• Title of publication: The Chemistry of ortho-(Diarylphosphino)aryl Isocyanides
• Authors of publication: Zhang, Lujun; Yu, Wenfei; Liu, Changchun; Xu, Youzhi; Duan, Zheng; Mathey, Francois
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 24
• Pages of publication: 5697
• a: 8.3561 ± 0.0008 Å
• b: 9.6321 ± 0.0011 Å
• c: 12.1639 ± 0.0011 Å
• α: 100.757 ± 0.009°
• β: 101.011 ± 0.008°
• γ: 101.963 ± 0.009°
• Cell volume: 913.67 ± 0.17 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No