Information card for entry 1501765

Structure parameters

• Formula: C12 H18 N4 O4
• Calculated formula: C12 H18 N4 O4
• SMILES: CCCNc1cc(NCCC)c(cc1N(=O)=O)N(=O)=O
• 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: 8.3647 ± 0.0012 Å
• b: 21.533 ± 0.003 Å
• c: 7.79 ± 0.0011 Å
• α: 90°
• β: 92.707 ± 0.009°
• γ: 90°
• Cell volume: 1401.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1203
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1623
• Weighted residual factors for all reflections included in the refinement: 0.2001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No