Information card for entry 1544407

Structure parameters

• Formula: C27 H25 Br N2 O5 S2
• Calculated formula: C27 H25 Br N2 O5 S2
• SMILES: Brc1cc(S(=O)(=O)N(C)C)c2ccc3c(OCc4ccccc4)cc(S(=O)(=O)N(C)C)c4ccc1c2c34
• Title of publication: Monomolecular pyrenol-derivatives as multi-emissive probes for orthogonal reactivities.
• Authors of publication: Finkler, Björn; Riemann, Iris; Vester, Michael; Grüter, Andreas; Stracke, Frank; Jung, Gregor
• Journal of publication: Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
• Year of publication: 2016
• Journal volume: 15
• Journal issue: 12
• Pages of publication: 1544 - 1557
• a: 6.9628 ± 0.0009 Å
• b: 14.115 ± 0.0015 Å
• c: 14.1917 ± 0.0014 Å
• α: 112.085 ± 0.005°
• β: 96.677 ± 0.007°
• γ: 97.399 ± 0.007°
• Cell volume: 1260.9 ± 0.3 ų
• Cell temperature: 162 ± 2 K
• Ambient diffraction temperature: 162 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0712
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No