Information card for entry 1516906

Structure parameters

• Formula: C12 H9 Br2 O4 P
• Calculated formula: C12 H9 Br2 O4 P
• SMILES: Brc1c(OP(=O)(Oc2ccccc2Br)O)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: 11.7769 ± 0.0011 Å
• b: 4.7093 ± 0.0004 Å
• c: 13.1053 ± 0.0011 Å
• α: 90°
• β: 109.462 ± 0.005°
• γ: 90°
• Cell volume: 685.3 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No