Information card for entry 4301083

Structure parameters

• Formula: C64 H72 Cl4 N4 S4 Zn2
• Calculated formula: C64 H72 Cl4 N4 S4 Zn2
• SMILES: c12ccccc1Cc1ccccc1S[Zn]1([n]3ccc(cc3c3[n]1ccc(c3)C(C)(C)C)C(C)(C)C)Sc1ccccc1Cc1ccccc1S[Zn]1([n]3ccc(cc3c3[n]1ccc(c3)C(C)(C)C)C(C)(C)C)S2.C(Cl)Cl.C(Cl)Cl
• Title of publication: Synthesis and Coordination Properties of Chelating Dithiophenolate Ligands
• Authors of publication: Joachim Ballmann; Michael G. G. Fuchs; Sebastian Dechert; Michael John; Franc Meyer
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 90 - 99
• a: 11.5284 ± 0.0004 Å
• b: 20.6049 ± 0.0006 Å
• c: 13.081 ± 0.0005 Å
• α: 90°
• β: 101.024 ± 0.003°
• γ: 90°
• Cell volume: 3049.94 ± 0.18 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No