Information card for entry 7054557

Structure parameters

• Formula: C20 H27 O4 P
• Calculated formula: C20 H27 O4 P
• SMILES: P(=O)(Oc1c(cc(cc1C(C)C)c1ccccc1)C(C)C)(OC)OC
• 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: 33.71 ± 0.016 Å
• b: 6.824 ± 0.003 Å
• c: 17.253 ± 0.008 Å
• α: 90°
• β: 90.834 ± 0.008°
• γ: 90°
• Cell volume: 3968 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.07
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1676
• Weighted residual factors for all reflections included in the refinement: 0.1702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No