Information card for entry 7151958

Structure parameters

• Formula: C9 H17 Cl4 Cu N5
• Calculated formula: C9 H17 Cl4 Cu N5
• SMILES: [Cu](Cl)(Cl)([Cl-])[Cl-].C1(=[NH+]C(CCN1)(C)C)c1c([nH]c[nH+]1)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: 7.6673 ± 0.0004 Å
• b: 7.8804 ± 0.0005 Å
• c: 13.4349 ± 0.0007 Å
• α: 101.599 ± 0.005°
• β: 91.479 ± 0.004°
• γ: 91.095 ± 0.005°
• Cell volume: 794.67 ± 0.08 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: 0.0366
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No