Information card for entry 7208022

Structure parameters

• Formula: C10 H15 N3 O3
• Calculated formula: C10 H15 N3 O3
• SMILES: O=n1c(NCCCC)cc(N(=O)=O)c(c1)C
• Title of publication: The impact of solvent polarity on intramolecular proton and electron transfer in 2-alkylamino-4-nitro-5-methyl pyridine N-oxides.
• Authors of publication: Szemik-Hojniak, A; Wiśniewski, Lukasz; Deperasińska, Irena; Makarewicz, Artur; Jerzykiewicz, Lucjan; Puszko, Aniela; Erez, Yuval; Huppert, Dan
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 22
• Pages of publication: 8147 - 8159
• a: 5.728 ± 0.003 Å
• b: 8.033 ± 0.003 Å
• c: 24.575 ± 0.006 Å
• α: 90°
• β: 94.02 ± 0.03°
• γ: 90°
• Cell volume: 1128 ± 0.8 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0748
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.234
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No