Information card for entry 4318604

Structure parameters

• Common name: [ZnTpMePh(Thioethanol)]
• Formula: C32 H33 B N6 O S Zn
• Calculated formula: C38 H38 B N6 O S Zn
• SMILES: [Zn]12(SCCO)[n]3n(c(C)cc3c3ccccc3)[BH](n3[n]1c(cc3C)c1ccccc1)n1[n]2c(cc1C)c1ccccc1.c1ccccc1
• 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: 11.3492 ± 0.0012 Å
• b: 12.0205 ± 0.0013 Å
• c: 14.899 ± 0.0016 Å
• α: 71.114 ± 0.002°
• β: 88.315 ± 0.002°
• γ: 62.123 ± 0.002°
• Cell volume: 1681.8 ± 0.3 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: 0.0589
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No