Information card for entry 4511565

Structure parameters

• Chemical name: 3-methyl-2-(2',4'-dinitrobenzyl)pyridine
• Formula: C12 H11 N3 O4
• Calculated formula: C13 H11 N3 O4
• SMILES: O=N(=O)c1c(ccc(N(=O)=O)c1)Cc1ncccc1C
• Title of publication: Reversible Thermal Gating of the Photochromic Properties of 3-Methyl-2-(2‘,4‘-dinitrobenzyl)pyridine in a Single Crystal
• Authors of publication: Naumov, Panče; Sakurai, Kenji
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 5
• Pages of publication: 1699
• a: 11.5668 ± 0.0007 Å
• b: 15.3271 ± 0.001 Å
• c: 7.6407 ± 0.0005 Å
• α: 90°
• β: 105.885 ± 0.002°
• γ: 90°
• Cell volume: 1302.86 ± 0.14 ų
• Cell temperature: 328.9 ± 0.2 K
• Ambient diffraction temperature: 329 ± 2 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: 0.1537
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 0.713
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No