Information card for entry 4323427

Structure parameters

• Common name: Tp(Cum,Me)Zn-2-Metyl-thiouracilate
• Formula: C44 H51 B N8 O S Zn
• Calculated formula: C44 H51 B N8 O S 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)Sc1[n]3c(cc(=O)[nH]1)C
• Title of publication: Pyrazolylborate-Zinc Complexes of RNA Precursors and Analogues Thereof
• Authors of publication: Michael Ruf; Karl Weis; Heinrich Vahrenkamp
• Journal of publication: Inorganic Chemistry
• Year of publication: 1997
• Journal volume: 36
• Pages of publication: 2130 - 2137
• a: 12.418 ± 0.001 Å
• b: 13.985 ± 0.001 Å
• c: 14.962 ± 0.002 Å
• α: 111.43 ± 0.01°
• β: 111.19 ± 0.01°
• γ: 97.3 ± 0.01°
• Cell volume: 2152.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1633
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections: 0.1298
• Weighted residual factors for significantly intense reflections: 0.0914
• Goodness-of-fit parameter for all reflections: 1.089
• Goodness-of-fit parameter for significantly intense reflections: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No