Information card for entry 4318813

Structure parameters

• Common name: Tp(CM)Zn-X*(9-Et-A)
• Chemical name: Hydrotrsi(3-cumyl-5-methyl-pyrazol-1-yl)borato-zinc-xanthinate-(9-ethyladenine)
• Formula: C63 H70 B N15 O2 Zn
• Calculated formula: C63 H70 B N15 O2 Zn
• SMILES: [Zn]12([n]3n(c(cc3c3ccc(cc3)C(C)C)C)[BH](n3[n]1c(cc3C)c1ccc(cc1)C(C)C)n1[n]2c(cc1C)c1ccc(cc1)C(C)C)n1cnc2c1C(=O)NC(=O)N2.c1ccccc1.c1ccccc1.n1cnc2c(c1N)ncn2CC
• 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: 16.071 ± 0.003 Å
• b: 14.018 ± 0.002 Å
• c: 28.566 ± 0.004 Å
• α: 90°
• β: 102.483 ± 0.004°
• γ: 90°
• Cell volume: 6283.3 ± 1.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.389
• Residual factor for significantly intense reflections: 0.093
• Weighted residual factors for significantly intense reflections: 0.2047
• Weighted residual factors for all reflections included in the refinement: 0.3133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No