Information card for entry 7050502

Structure parameters

• Formula: C14 H17 N4 O2
• Calculated formula: C14 H17 N4 O2
• SMILES: O=N1=C([N](=O)C(C1(C)C)(C)C)c1[nH]c2c(nccc2)c1
• Title of publication: Coexistence of an antiferromagnetically coupled dimer and isolated paramagnetic spin in 4-azaindol-2-yl nitronyl nitroxide crystalElectronic supplementary information available: final atomic positions, calculated atomic spin population, calculated optimized structure of 2 and the dimeric structures used to calculate J. See http://www.rsc.org/suppdata/nj/b2/b210820h/
• Authors of publication: Nagashima, Hideaki; Hashimoto, Noriko; Inoue, Hidenari; Yoshioka, Naoki
• Journal of publication: New Journal of Chemistry
• Year of publication: 2003
• Journal volume: 27
• Journal issue: 5
• Pages of publication: 805
• a: 19.426 ± 0.002 Å
• b: 14.881 ± 0.003 Å
• c: 21.824 ± 0.002 Å
• α: 90°
• β: 116.88 ± 0.007°
• γ: 90°
• Cell volume: 5627.2 ± 1.4 ų
• Cell temperature: 297.2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for all reflections included in the refinement: 0.1667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No