Information card for entry 4318814

Structure parameters

• Common name: TpPh,MeZn-A
• Chemical name: Hydrotris(5-methyl-3-phenyl-pyrazol-1-yl)borato-zinc-adeninate
• Formula: C40 H52 B N11 O5 Zn
• Calculated formula: C40 H52 B N11 O5 Zn
• SMILES: [Zn]12([n]3n(c(cc3c3ccccc3)C)[BH](n3[n]1c(cc3C)c1ccccc1)n1[n]2c(cc1C)c1ccccc1)n1cnc2c1ncnc2N.OC.OC.OC.OC.OC
• Title of publication: Pyrazolylborate-Zinc-Nucleobase-Complexes, 2:1 Preparations and Structures of TpCum,MeZn and TpPh,MeZn Complexes
• Authors of publication: Dirk Badura; Heinrich Vahrenkamp
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 6013 - 6019
• a: 10.096 ± 0.002 Å
• b: 14.696 ± 0.003 Å
• c: 16.347 ± 0.003 Å
• α: 114.14 ± 0.03°
• β: 100.39 ± 0.03°
• γ: 93.17 ± 0.03°
• Cell volume: 2154.4 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.067
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.148
• Weighted residual factors for all reflections included in the refinement: 0.1598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No