Information card for entry 7128684

Structure parameters

• Formula: C28 H47 N5 O4 S
• Calculated formula: C28 H47 N5 O4 S
• SMILES: OC(=O)c1nc(ccc1)C(=O)NCc1nnn(c1)CCCCCCCCCCCCCCCC.S(=O)(C)C
• Title of publication: Ultra-thin films of amphiphilic lanthanide complexes: multi-colour emission from molecular monolayers.
• Authors of publication: O'Neil, Alex T; Harrison, John A.; Kitchen, Jonathan A.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 65
• Pages of publication: 8067 - 8070
• a: 5.4939 ± 0.0006 Å
• b: 9.5425 ± 0.0011 Å
• c: 29.273 ± 0.004 Å
• α: 82.514 ± 0.006°
• β: 87.742 ± 0.006°
• γ: 84.22 ± 0.006°
• Cell volume: 1513.3 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1233
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No