Information card for entry 7114948

Structure parameters

• Common name: NS2-ethanol complex
• Formula: C36 H46 B Cl N6 O9 S2 Zn
• Calculated formula: C36 H46 B Cl N6 O9 S2 Zn
• SMILES: [Zn]12([n]3n([BH](N4C(N(C=C4)c4c(OC)cccc4)=[S]1)N1C(N(C=C1)c1c(OC)cccc1)=[S]2)c(C)cc3c1ccccc1)[OH]CC.OCC.OCC.[O-]Cl(=O)(=O)=O
• Title of publication: The best structural model of ADH so far: a pyrazolylbis(thioimidazolyl)borate zinc ethanol complex
• Authors of publication: Seebacher, Jan; Shu, Mouhai; Vahrenkamp, Heinrich
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 11
• Pages of publication: 1026
• a: 10.9624 ± 0.0013 Å
• b: 14.131 ± 0.0016 Å
• c: 14.834 ± 0.0017 Å
• α: 101.011 ± 0.002°
• β: 109.568 ± 0.002°
• γ: 94.234 ± 0.002°
• Cell volume: 2101.6 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1297
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1523
• Weighted residual factors for all reflections included in the refinement: 0.1872
• Goodness-of-fit parameter for all reflections included in the refinement: 0.939
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No