Information card for entry 4318603

Structure parameters

• Common name: [ZnTpMePh(Thioamide)]
• Formula: C39 H40 B N7 O S Zn
• Calculated formula: C39 H40 B N7 O S Zn
• SMILES: [n]12[Zn]34(SCC(=[O]3)NC)[n]3n(c(cc3c3ccccc3)C)[BH](n3[n]4c(cc3C)c3ccccc3)n1c(cc2c1ccccc1)C.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: 11.944 ± 0.002 Å
• b: 12.241 ± 0.002 Å
• c: 14.909 ± 0.003 Å
• α: 69.039 ± 0.003°
• β: 85.523 ± 0.003°
• γ: 62.603 ± 0.003°
• Cell volume: 1797.4 ± 0.6 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: 0.096
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No