Information card for entry 7114426

Structure parameters

• Formula: C86 H84 F12 N12 O15 S6 Zn2
• Calculated formula: C82 H77 F12 N10 O15 S6 Zn2
• SMILES: c1(c2ccccc2)c(n(c2C3(c4[n]([Zn]([N]#CC)([OH][Zn]5([n]6c(c(n(c6C(c6[n]5c(c(n6C)c5ccccc5)c5ccccc5)(C(C)(SSC3(C)C)C)OC)C)c3ccccc3)c3ccccc3)[N]#CC)[n]12)c(c(n4C)c1ccccc1)c1ccccc1)OC)C)c1ccccc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-]
• Title of publication: A new bis(imidazolyl)(alkylthiolate) tripodal ligand and the spontaneous formation of a disulfide-linked, hydroxo-bridged dinuclear zinc complexElectronic supplementary information (ESI) available: synthesis and characterisation of compounds 1???5. See http://www.rsc.org/suppdata/cc/b2/b207770a/
• Authors of publication: Karambelkar, Vivek V.; Krishnamurthy, Divya; Stern, Charlotte L.; Zakharov, Lev N.; Rheingold, Arnold L.; Goldberg, David P.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 23
• Pages of publication: 2772
• a: 28.5067 ± 0.0016 Å
• b: 14.7799 ± 0.0008 Å
• c: 26.0837 ± 0.0015 Å
• α: 90°
• β: 122.981 ± 0.001°
• γ: 90°
• Cell volume: 9218.8 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.1417
• Residual factor for significantly intense reflections: 0.1141
• Weighted residual factors for significantly intense reflections: 0.2852
• Weighted residual factors for all reflections included in the refinement: 0.3026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No