Information card for entry 7110690

Structure parameters

• Formula: C36 H42 B Cl N6 O0.5 S3 Zn
• Calculated formula: C36 H40 B Cl N6 O0.5 S3 Zn
• SMILES: [Zn]12(Cl)[S]=C3N([BH](N4C(=[S]1)N(C=C4)c1c(cc(cc1C)C)C)N1C(=[S]2)N(C=C1)c1c(cc(cc1C)C)C)C=CN3c1c(cc(cc1C)C)C.O
• 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: 19.6233 ± 0.0018 Å
• b: 24.93 ± 0.002 Å
• c: 33.1 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16193 ± 2 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1151
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No