Information card for entry 4314916

Structure parameters

• Formula: C105 H0 N3 O S16 Zn8
• Calculated formula: C105 N3 O S16 Zn8
• SMILES: [Zn]12([S]([Zn]34[S]([Zn]5([S]([Zn]6([S]2c2ccccc2)[S]([Zn]2([S]([Zn]7([S]1c1ccccc1)[S]([Zn]([S]3c1ccccc1)([S]([Zn]([S]2c1ccccc1)([S]5c1ccccc1)S467)c1ccccc1)Sc1ccccc1)c1ccccc1)c1ccccc1)Sc1ccccc1)c1ccccc1)c1ccccc1)Sc1ccccc1)c1ccccc1)c1ccccc1)[OH2].Nc1cc2nc3c(cc2cc1C)cc(c(N)c3)C
• Title of publication: Combination of a Fluorescent Dye and a Zn-S Cluster and Its Biological Application as a Stain for Bacteria
• Authors of publication: Jingli Xie; Siyu Cao; David Good; Mingqian Wei; Xiaoming Ren
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 1319 - 1321
• a: 27.752 ± 0.009 Å
• b: 25.752 ± 0.008 Å
• c: 33.771 ± 0.011 Å
• α: 90°
• β: 103.656 ± 0.005°
• γ: 90°
• Cell volume: 23453 ± 13 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.3798
• Residual factor for significantly intense reflections: 0.164
• Weighted residual factors for significantly intense reflections: 0.38
• Weighted residual factors for all reflections included in the refinement: 0.4952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No