Information card for entry 7226478

Structure parameters

• Common name: Dichlorophosphanyl Isocyanate
• Formula: C Cl2 N O P
• Calculated formula: C Cl2 N O P
• SMILES: ClP(Cl)N=C=O
• Title of publication: Dichlorophosphanyl isocyanate - spectroscopy, conformation and molecular structure in the gas phase and the solid state.
• Authors of publication: Li, Dingqing; Schwabedissen, Jan; Stammler, Hans-Georg; Mitzel, Norbert W.; Willner, Helge; Zeng, Xiaoqing
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 37
• Pages of publication: 26245 - 26253
• a: 10.8078 ± 0.0006 Å
• b: 6.1587 ± 0.0003 Å
• c: 7.7148 ± 0.0004 Å
• α: 90°
• β: 104.196 ± 0.005°
• γ: 90°
• Cell volume: 497.83 ± 0.05 ų
• Cell temperature: 95 ± 0.8 K
• Ambient diffraction temperature: 95 ± 0.8 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: 0.0315
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No