Information card for entry 7151959

Structure parameters

• Formula: C9 H17 Cl4 N5 Zn
• Calculated formula: C9 H17 Cl4 N5 Zn
• SMILES: [Zn](Cl)(Cl)([Cl-])[Cl-].[nH]1c[nH+]c(c1C1=[NH+]CCC(N1)(C)C)N
• Title of publication: Transformations of the natural cytokinin N6-isopentenyladenine in aqueous acidic media: structural aspects.
• Authors of publication: Trávníček, Zdeněk; Novotná, Radka; Marek, Jaromír; Popa, Igor; Sipl, Michal
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 16
• Pages of publication: 5703 - 5713
• a: 7.8356 ± 0.0004 Å
• b: 13.1475 ± 0.0006 Å
• c: 15.8482 ± 0.0009 Å
• α: 76.546 ± 0.004°
• β: 84.994 ± 0.004°
• γ: 81.751 ± 0.004°
• Cell volume: 1568.96 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No