Information card for entry 1516907

Structure parameters

• Formula: C12 H9 Cl2 O4 P
• Calculated formula: C12 H9 Cl2 O4 P
• SMILES: P(=O)(Oc1c(Cl)cccc1)(O)Oc1c(Cl)cccc1
• Title of publication: Hydrogen phosphates: Self initiated organocatalysts for the controlled ring-opening polymerization of cyclic esters
• Authors of publication: Payal Malik; Debashis Chakraborty
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 400
• Pages of publication: 32 - 41
• a: 22.0545 ± 0.0009 Å
• b: 4.6788 ± 0.0002 Å
• c: 12.8346 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1324.38 ± 0.09 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No