Information card for entry 1506916

Structure parameters

• Chemical name: 6-bromo-5'nitronylnitroxide-2,2'-bipyridine
• Formula: C17 H18 Br N4 O2
• Calculated formula: C17 H18 Br N4 O2
• SMILES: Brc1nc(c2ncc(C3=N(=O)C(C([N]3=O)(C)C)(C)C)cc2)ccc1
• Title of publication: A multifunctional high-spin biradical pyrazolylbipyridine-bisnitronylnitroxide.
• Authors of publication: Zoppellaro, Giorgio; Enkelmann, Volker; Geies, Ahmed; Baumgarten, Martin
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 26
• Pages of publication: 4929 - 4932
• a: 6.66 ± 0.0004 Å
• b: 10.93 ± 0.0005 Å
• c: 23.157 ± 0.0007 Å
• α: 90°
• β: 96.362 ± 0.0013°
• γ: 90°
• Cell volume: 1675.3 ± 0.14 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for all reflections included in the refinement: 0.0448
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0815
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No