Information card for entry 4122983

Structure parameters

• Formula: C36 H55 Cl N2 P2
• Calculated formula: C36 H55 Cl N2 P2
• SMILES: c1(c(C(C)C)cccc1C(C)C)N1C(=CP(CC(=N\c2c(C(C)C)cccc2C(C)C)/C(C)(C)C)P1Cl)C(C)(C)C
• Title of publication: Metal-Free σ-Bond Metathesis in Ammonia Activation by a Diazadiphosphapentalene.
• Authors of publication: Cui, Jingjing; Li, Yongxin; Ganguly, Rakesh; Inthirarajah, Anusiya; Hirao, Hajime; Kinjo, Rei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141119074650008
• a: 19.1008 ± 0.0013 Å
• b: 9.3723 ± 0.0006 Å
• c: 20.0296 ± 0.0015 Å
• α: 90°
• β: 101.868 ± 0.003°
• γ: 90°
• Cell volume: 3509 ± 0.4 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.1129
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1457
• Weighted residual factors for all reflections included in the refinement: 0.1693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No