Information card for entry 4322785

Structure parameters

• Common name: TpMePyrMeZn-ribosyl-phosphate
• Chemical name: Hydrotris(5-methyl-3-3'-(4-methyl)-pyridyl-pyrazol-1-yl)borato -zink[(2,3-isopropyliden-5-methyl-ribosyl)-p-nitrophenyl)]-phosphate
• Formula: C49 H58 B N12 O11 P Zn
• Calculated formula: C49 H58 B N12 O11 P Zn
• SMILES: [Zn]12(O[P@@](=O)(Oc3ccc(N(=O)=O)cc3)OC[C@H]3O[C@@H](OC)[C@@H]4OC(O[C@H]34)(C)C)([OH2])[n]3n([BH](n4[n]1c(cc4C)c1cnc(cc1)C)n1[n]2c(cc1C)c1cnc(cc1)C)c(cc3c1cnc(cc1)C)C.N#CC.N#CC
• Title of publication: Attachment of Sugar Phosphates and Nucleotide Derivatives to Pyrazolylborate-Zinc Units
• Authors of publication: Karl Weis; Michael Rombach; Heinrich Vahrenkamp
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 2470 - 2475
• a: 13.106 ± 0.004 Å
• b: 13.676 ± 0.005 Å
• c: 17.021 ± 0.006 Å
• α: 84.1 ± 0.03°
• β: 88.37 ± 0.03°
• γ: 62.43 ± 0.03°
• Cell volume: 2689.4 ± 1.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1056
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No