Information card for entry 7239583

Structure parameters

• Formula: C20 H30 Br N3 O2 S
• Calculated formula: C20 H30 Br N3 O2 S
• Title of publication: Synthesis, structures and properties of self-assembling quaternary ammonium dansyl fluorescent tags for porous and non-porous surfaces
• Authors of publication: Porosa, Lukasz M.; Mistry, Kamlesh B.; Mocella, Amanda; Deng, Hellen; Hamzehi, Shayan; Caschera, Alex; Lough, Alan J.; Wolfaardt, Gideon; Foucher, Daniel A.
• Journal of publication: J. Mater. Chem. B
• Year of publication: 2014
• Journal volume: 2
• Journal issue: 11
• Pages of publication: 1509
• a: 11.7757 ± 0.0005 Å
• b: 11.5358 ± 0.0005 Å
• c: 16.1129 ± 0.0007 Å
• α: 90°
• β: 94.112 ± 0.002°
• γ: 90°
• Cell volume: 2183.18 ± 0.16 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 6
• 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: 0.0282
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections included in the refinement: 0.0652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No