Information card for entry 4318817

Structure parameters

• Common name: TpPh,MeZn-DHU
• Chemical name: Hydrotris(5-methyl-3-phenyl-pyrazol-1-yl)borato-zink-dihydrouraCilat
• Formula: C70 H72 B2 Cl2 N16 O5 Zn2
• Calculated formula: C70 H72 B2 Cl2 N16 O5 Zn2
• SMILES: [Zn]12([n]3n(c(cc3c3ccccc3)C)[BH](n3[n]1c(cc3C)c1ccccc1)n1[n]2c(cc1C)c1ccccc1)N1C(=O)CCNC1=O.C(Cl)Cl.CO
• 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: 15.7136 ± 0.0019 Å
• b: 17.535 ± 0.002 Å
• c: 25.347 ± 0.003 Å
• α: 90°
• β: 104.747 ± 0.003°
• γ: 90°
• Cell volume: 6754 ± 1.4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.3452
• Residual factor for significantly intense reflections: 0.1046
• Weighted residual factors for significantly intense reflections: 0.2329
• Weighted residual factors for all reflections included in the refinement: 0.3421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No