Information card for entry 4318811

Structure parameters

• Common name: Tp(PM)Zn-C-(9-iBu-G)
• Chemical name: Hydrotrsi(3-cumyl-5methyl-pyrazol-1-yl)borato-zinc-cytosinate-9-isobutylguanine
• Formula: C58 H72 B N17 O2 Zn
• Calculated formula: C58 H72 B N17 O2 Zn
• SMILES: [Zn]123([n]4n(c(cc4c4ccc(cc4)C(C)C)C)[BH](n4[n]1c(cc4C)c1ccc(cc1)C(C)C)n1[n]2c(cc1C)c1ccc(cc1)C(C)C)[n]1c(O3)nc(N)cc1.[nH]1c(=O)c2c(nc1N)n(cn2)CC(C)C.CC#N.CC#N.CC#N
• 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: 13.446 ± 0.003 Å
• b: 14.944 ± 0.003 Å
• c: 17.532 ± 0.004 Å
• α: 69.272 ± 0.003°
• β: 86.903 ± 0.004°
• γ: 66.34 ± 0.003°
• Cell volume: 3001.9 ± 1.1 ų
• Cell temperature: 453 ± 2 K
• Ambient diffraction temperature: 453 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1375
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No