Information card for entry 4511567

Structure parameters

• Chemical name: 3-methyl-2-(2',4'-dinitrobenzyl)pyridine
• Formula: C12 H11 N3 O4
• Calculated formula: C13 H11 N3 O4
• SMILES: c1(c(cc(cc1)N(=O)=O)N(=O)=O)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: 11.62 ± 0.0002 Å
• b: 15.38 ± 0.0005 Å
• c: 7.668 ± 0.0003 Å
• α: 90°
• β: 105.948 ± 0.002°
• γ: 90°
• Cell volume: 1317.65 ± 0.07 ų
• Cell temperature: 337 ± 2 K
• Ambient diffraction temperature: 337 ± 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: 0.1084
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1413
• Weighted residual factors for all reflections included in the refinement: 0.1671
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No