Information card for entry 4320028

Structure parameters

• Common name: trinuclear pyridylmethoxide
• Formula: C65 H102 B2 Cl8 N14 O10 S6 Zn3
• Calculated formula: C64 H102 B2 Cl8 N14 O11 S6 Zn3
• Title of publication: Sulfur-Rich Zinc Chemistry: New Tris(thioimidazolyl)hydroborate Ligands and Their Zinc Complex Chemistry Related to the Structure and Function of Alcohol Dehydrogenase
• Authors of publication: Markus Tesmer; Mouhai Shu; Heinrich Vahrenkamp
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 4022 - 4029
• a: 16.604 ± 0.004 Å
• b: 23.95 ± 0.005 Å
• c: 23.153 ± 0.005 Å
• α: 90°
• β: 108.188 ± 0.004°
• γ: 90°
• Cell volume: 8747 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.133
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1569
• Weighted residual factors for all reflections included in the refinement: 0.2073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No