Information card for entry 7240585

Structure parameters

• Formula: C37 H37 N3 O6 S
• Calculated formula: C37 H37 N3 O6 S
• SMILES: S(c1c(cc(Oc2ccc3[C@H]4CC[C@@]5(C(=O)CC[C@H]5[C@@H]4CCc3c2)C)c(c1)C#N)C#N)c1ccc(OCC(=O)O)cc1.O=CN(C)C
• Title of publication: Lipofection with estrone-based luminophores featuring aggregation-induced emission properties
• Authors of publication: Riebe, Steffen; Zimmermann, Alexander; Koch, Johannes; Vallet, Cecilia; Knauer, Shirley K.; Sowa, Andrea; Wölper, Christoph; Voskuhl, Jens
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 33
• Pages of publication: 19643 - 19647
• a: 8.0733 ± 0.0012 Å
• b: 8.0733 ± 0.0012 Å
• c: 101.06 ± 0.017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6586.9 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0989
• Residual factor for significantly intense reflections: 0.0985
• Weighted residual factors for significantly intense reflections: 0.2257
• Weighted residual factors for all reflections included in the refinement: 0.2258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.347
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No