Information card for entry 7110691

Structure parameters

• Formula: C28 H23 B Cl3 N7 O3 S3 Zn
• Calculated formula: C28 H23 B Cl3 N7 O3 S3 Zn
• SMILES: [Zn]12([S]=C3N([BH](N4C(=[S]1)N(C=C4)c1ccccc1)N1C(=[S]2)N(C=C1)c1ccccc1)C=CN3c1ccccc1)ON(=O)=O.C(Cl)(Cl)Cl
• Title of publication: Mononuclear tris(2-mercapto-1-arylimidazolyl)hydroborato complexes of zinc, [TmAr]ZnX: structural evidence that a sulfur rich coordination environment promotes the formation of a tetrahedral alcohol complex in a synthetic analogue of LADH
• Authors of publication: Kimblin, Clare; Bridgewater, Brian M.; Churchill, David G.; Parkin, Gerard
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 22
• Pages of publication: 2301
• a: 17.216 ± 0.005 Å
• b: 9.756 ± 0.003 Å
• c: 20.381 ± 0.006 Å
• α: 90°
• β: 97.089 ± 0.005°
• γ: 90°
• Cell volume: 3397 ± 1.8 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0823
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.2019
• Weighted residual factors for all reflections included in the refinement: 0.2167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No