Information card for entry 1506397

Structure parameters

• Chemical name: hydrochloride salt of 2-(2',4'-dinitrobenzyl)pyridine
• Formula: C12 H10 Cl N3 O4
• Calculated formula: C12 H10 Cl N3 O4
• SMILES: [Cl-].O=N(=O)c1c(Cc2[nH+]cccc2)ccc(N(=O)=O)c1
• Title of publication: Intramolecular nitro-assisted proton transfer in photoirradiated 2-(2',4'-dinitrobenzyl)pyridine: polarized optical spectroscopic study and electronic structure calculations.
• Authors of publication: Naumov, Pance; Sakurai, Kenji; Ishikawa, Tadahiko; Takahashi, Junichi; Koshihara, Shin-ya; Ohashi, Yuji
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2005
• Journal volume: 109
• Journal issue: 32
• Pages of publication: 7264 - 7275
• a: 9.9583 ± 0.0007 Å
• b: 5.7946 ± 0.0004 Å
• c: 23.2137 ± 0.0017 Å
• α: 90°
• β: 101.697 ± 0.002°
• γ: 90°
• Cell volume: 1311.71 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1187
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No