Information card for entry 7107871

Structure parameters

• Formula: C30 H32 N4 O6 S2
• Calculated formula: C30 H32 N4 O6 S2
• SMILES: S(=O)(=O)(O[C@H]1[C@@H]2N=N[C@@H](C2)[C@@H](OS(=O)(=O)c2cccc3c(N(C)C)cccc23)C1)c1cccc2c(N(C)C)cccc12
• Title of publication: Fluorescent probe for detection of bacteria: conformational trigger upon bacterial reduction of an azo bridge
• Authors of publication: Nicholas J. W. Rattray; Waleed A. Zalloum; David Mansell; Joe Latimer; Carl H. Schwalbe; Alexander J. Blake; Elena V. Bichenkova; Sally Freeman
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 6393
• a: 24.0493 ± 0.0016 Å
• b: 21.2442 ± 0.0013 Å
• c: 11.3248 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5785.9 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1376
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.1781
• Weighted residual factors for all reflections included in the refinement: 0.2199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No