Information card for entry 4318605

Structure parameters

• Common name: [ZnTpMePh(Thiopropanol)]
• Formula: C33 H34 B N6 O S Zn
• Calculated formula: C40.5 H35 B N6 O S Zn
• Title of publication: Elucidating Drug-Metalloprotein Interactions with Tris(pyrazolyl)borate Model Complexes
• Authors of publication: David T. Puerta; Seth M. Cohen
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 5075 - 5082
• a: 11.5795 ± 0.0009 Å
• b: 11.6738 ± 0.0009 Å
• c: 15.2497 ± 0.0012 Å
• α: 88.252 ± 0.001°
• β: 82.245 ± 0.001°
• γ: 60.308 ± 0.001°
• Cell volume: 1772.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1577
• Weighted residual factors for all reflections included in the refinement: 0.1594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No