Information card for entry 7050123

Structure parameters

• Formula: C36 H26 N2 O2 S2 Zn
• Calculated formula: C36 H26 N2 O2 S2 Zn
• SMILES: c12ccc3ccccc3c2C=[N]2c3ccccc3[S]3CC[S]4[Zn]523(O1)Oc1ccc2ccccc2c1C=[N]5c1ccccc41
• Title of publication: Complexation behaviour of hexadentate ligands possessing N2O4 and N2O2S2 cores: differential reactivity towards Co(II), Ni(II) and Zn(II) salts and structures of the products
• Authors of publication: Gudneppanavar Rajsekhar; Chebrolu P. Rao; Pauli Saarenketo; Kalle Nättinen; Kari Rissanen
• Journal of publication: New J. Chem.
• Year of publication: 2004
• Journal volume: 28
• Journal issue: 1
• Pages of publication: 75 - 84
• a: 22.994 ± 0.001 Å
• b: 7.612 ± 0.001 Å
• c: 17.98 ± 0.002 Å
• α: 90°
• β: 110.55 ± 0.01°
• γ: 90°
• Cell volume: 2946.8 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0529
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No