Information card for entry 4318602

Structure parameters

• Common name: [ZnTpMePh(Thiobutenone)]
• Formula: C34 H36 B N6 O S Zn
• Calculated formula: C34 H28 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: 10.1477 ± 0.0005 Å
• b: 10.942 ± 0.0005 Å
• c: 28.807 ± 0.0013 Å
• α: 90°
• β: 98.793 ± 0.001°
• γ: 90°
• Cell volume: 3161 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0458
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No