Information card for entry 4122640

Structure parameters

• Formula: C14 H10 Cl P
• Calculated formula: C14 H10 Cl P
• SMILES: P1(Cl)C2c3ccccc3C1c1ccccc21
• Title of publication: A retro diels-alder route to diphosphorus chemistry: molecular precursor synthesis, kinetics of p2 transfer to 1,3-dienes, and detection of p2 by molecular beam mass spectrometry.
• Authors of publication: Velian, Alexandra; Nava, Matthew; Temprado, Manuel; Zhou, Yan; Field, Robert W.; Cummins, Christopher C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 39
• Pages of publication: 13586 - 13589
• a: 8.3108 ± 0.0009 Å
• b: 6.1042 ± 0.0007 Å
• c: 11.6311 ± 0.0013 Å
• α: 90°
• β: 108.656 ± 0.002°
• γ: 90°
• Cell volume: 559.05 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0299
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No