Information card for entry 7054559

Structure parameters

• Formula: C21 H27 O5 P
• Calculated formula: C21 H27 O5 P
• SMILES: P(=O)(OC)(OC)Oc1c(C(C)C)cc(cc1C(C)C)c1ccc(cc1)C=O
• 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: 6.69 ± 0.002 Å
• b: 9.064 ± 0.003 Å
• c: 17.502 ± 0.005 Å
• α: 79.175 ± 0.012°
• β: 89.61 ± 0.012°
• γ: 82.167 ± 0.012°
• Cell volume: 1032.5 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No