Information card for entry 7110692

Structure parameters

• Formula: C28 H23 B Cl3 I N6 S3 Zn
• Calculated formula: C28 H23 B Cl3 I N6 S3 Zn
• SMILES: [Zn]12(I)[S]=C3N(C=CN3c3ccccc3)[BH](N3C(=[S]1)N(C=C3)c1ccccc1)N1C(=[S]2)N(C=C1)c1ccccc1.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: 18.6903 ± 0.0015 Å
• b: 12.3699 ± 0.001 Å
• c: 14.2711 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3299.4 ± 0.4 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 8
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0614
• Weighted residual factors for all reflections included in the refinement: 0.0693
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No