Information card for entry 4318812

Structure parameters

• Common name: Tp(CM)Zn-T*(9-Et-A)
• Chemical name: Hydrotris(3-cumyl-5-methyl-pyrazol-1yl)borato-zinc-thyminate-(9-ethyladenine)
• Formula: C66 H74 B N13 O2 Zn
• Calculated formula: C66 H74 B N13 O2 Zn
• Title of publication: Pyrazolylborate-Zinc-Nucleobase-Complexes, 3:1 Base Pairing Studies
• Authors of publication: Dirk Badura; Heinrich Vahrenkamp
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 6020 - 6027
• a: 21.11 ± 0.06 Å
• b: 14.02 ± 0.04 Å
• c: 22.78 ± 0.07 Å
• α: 90°
• β: 111.66 ± 0.05°
• γ: 90°
• Cell volume: 6266 ± 3 ų
• Cell temperature: 226 ± 2 K
• Ambient diffraction temperature: 226 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1183
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1309
• 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: No
• Has Fobs: No