Information card for entry 1501767

Structure parameters

• Formula: C10 H12 Cl2 N4 O6
• Calculated formula: C10 H12 Cl2 N4 O6
• SMILES: [Cl-].OCCNc1c(N(=O)=O)cc(N(=O)=O)c(NCCO)c1.[Cl-]
• Title of publication: Solid-state thermochromism and phase transitions of charge transfer 1,3-diamino-4,6-dinitrobenzene dyes.
• Authors of publication: Lee, Jong Hoon; Naumov, Pance; Chung, Ihn Hee; Lee, Sang Cheol
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2011
• Journal volume: 115
• Journal issue: 35
• Pages of publication: 10087 - 10096
• a: 10.3054 ± 0.0003 Å
• b: 4.4342 ± 0.0001 Å
• c: 32.6413 ± 0.0009 Å
• α: 90°
• β: 97.77 ± 0.001°
• γ: 90°
• Cell volume: 1477.89 ± 0.07 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No