Information card for entry 7054558

Structure parameters

• Formula: C39 H48 N O4 P
• Calculated formula: C39 H48 N O4 P
• SMILES: P(=O)(Oc1c(cc(cc1C(C)C)c1cc(c(N=C(c2ccccc2)c2ccccc2)c(c1)C(C)C)C(C)C)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: 13.664 ± 0.009 Å
• b: 10.956 ± 0.006 Å
• c: 23.642 ± 0.014 Å
• α: 90°
• β: 98.563 ± 0.012°
• γ: 90°
• Cell volume: 3500 ± 4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1581
• Residual factor for significantly intense reflections: 0.1244
• Weighted residual factors for significantly intense reflections: 0.2379
• Weighted residual factors for all reflections included in the refinement: 0.2577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.211
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No