Information card for entry 7000281

Structure parameters

• Formula: C27 H39 Cl3 N4 S Zn
• Calculated formula: C27 H39 Cl3 N4 S Zn
• SMILES: C12C(C)(C)S[Zn](Cl)([n]3c4c(cn13)[C@H]1CC[C@@]4(C1(C)C)C)[n]1c3c(cn21)[C@H]1CC[C@@]3(C1(C)C)C.C(Cl)Cl
• Title of publication: An enantiopure N,N,S scorpionate ligand derived from (+)-camphor
• Authors of publication: Godau, Tom; Platzmann, Florian; Heinemann, Frank W.; Burzlaff, Nicolai
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 2
• Pages of publication: 254 - 255
• a: 11.6308 ± 0.0011 Å
• b: 11.9315 ± 0.001 Å
• c: 21.7563 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3019.2 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No