Information card for entry 4322801

Structure parameters

• Chemical name: Hydrotris(3-cumyl-5-methyl-pyrazole-1-yl)borato-zinc-phosphoricacid -((p-nitrophenyl)-2,3-isopropylidene-1-methyl-ribosyl))ester
• Formula: C54 H65 B N7 O10 P Zn
• Calculated formula: C54 H65 B N7 O10 P Zn
• SMILES: [Zn]12([n]3n(c(cc3c3ccc(cc3)C(C)C)C)[BH](n3[n]1c(cc3C)c1ccc(cc1)C(C)C)n1[n]2c(cc1C)c1ccc(cc1)C(C)C)OP(=O)(Oc1ccc(cc1)N(=O)=O)OC[C@@H]1[C@@H]2[C@H]([C@@H](O1)OC)OC(O2)(C)C
• 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: 16.179 ± 0.006 Å
• b: 16.206 ± 0.005 Å
• c: 21.192 ± 0.014 Å
• α: 90°
• β: 101.02 ± 0.05°
• γ: 90°
• Cell volume: 5454 ± 5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1 (a,b,c-1/4)
• Hall space group symbol: P 2ybc
• Residual factor for all reflections: 0.2078
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections: 0.3305
• Weighted residual factors for significantly intense reflections: 0.1329
• Goodness-of-fit parameter for all reflections: 1.133
• Goodness-of-fit parameter for significantly intense reflections: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No