Information card for entry 7053235

Structure parameters

• Common name: (2-imino-4-phenyl-1,3-thiazol-3-(2H)-yl)methyl phosphinate
• Chemical name: (2-imino-4-phenyl-1,3-thiazol-3-(2H)-yl)methyl phosphinate
• Formula: C11 H12 Cl3 N2 O2 P S
• Calculated formula: C11 H12 Cl3 N2 O2 P S
• SMILES: s1c(N)[n+](c(c1)c1ccccc1)CP(=O)[O-].ClC(Cl)Cl
• Title of publication: New anellated 4H-1,4,2-diazaphospholes
• Authors of publication: Betzl, Wolfgang; Hettstedt, Christina; Karaghiosoff, Konstantin
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 2
• Pages of publication: 481
• a: 7.525 ± 0.0004 Å
• b: 7.8787 ± 0.0006 Å
• c: 14.2239 ± 0.0012 Å
• α: 99.852 ± 0.007°
• β: 100.646 ± 0.006°
• γ: 104.192 ± 0.006°
• Cell volume: 782.49 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0937
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No