Information card for entry 2204024

Structure parameters

• Formula: C17 H17 Cl4 O3 P
• Calculated formula: C17 H17 Cl4 O3 P
• SMILES: ClC(Cl)(Oc1ccc(cc1)C(C)(C)C)c1c(OP(=O)(Cl)Cl)cccc1
• Title of publication: 2-[(4-tert-Butylphenoxy)dichloromethyl]phenyl dichlorophosphoonate
• Authors of publication: Pinkus, A. G.; Klausmeyer, Kevin K.; Feazell, Rodney P.; Wang, Ching T.; Moseley, Charles G.
• Journal of publication: Acta Crystallographica, Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 8
• Pages of publication: o1313 - o1314
• a: 27.166 ± 0.002 Å
• b: 5.9811 ± 0.0005 Å
• c: 24.158 ± 0.002 Å
• α: 90°
• β: 90.944 ± 0.008°
• γ: 90°
• Cell volume: 3924.7 ± 0.6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No