Information card for entry 7054555

Structure parameters

• Formula: C12 H18 Br O4 P
• Calculated formula: C12 H18 Br O4 P
• SMILES: Brc1cc(c(OP(=O)(O)O)c(c1)C(C)C)C(C)C
• Title of publication: Synthetic strategies to achieve further-functionalised monoaryl phosphate primary building units: crystal structures and solid-state aggregation behavior
• Authors of publication: Dar, Aijaz A.; Mallick, Abhijit; Murugavel, Ramaswamy
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 2
• Pages of publication: 1186
• a: 33.434 ± 0.014 Å
• b: 11.241 ± 0.005 Å
• c: 7.946 ± 0.003 Å
• α: 90°
• β: 97.374 ± 0.005°
• γ: 90°
• Cell volume: 2962 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0375
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No