Information card for entry 1501766

Structure parameters

• Formula: C14 H24 N6 O4
• Calculated formula: C14 H24 N6 O4
• SMILES: N(C)(C)CCNc1cc(NCCN(C)C)c(N(=O)=O)cc1N(=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: 12.7313 ± 0.0006 Å
• b: 15.6701 ± 0.0008 Å
• c: 9.4477 ± 0.0004 Å
• α: 90°
• β: 110.843 ± 0.001°
• γ: 90°
• Cell volume: 1761.48 ± 0.14 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: 0.066
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1567
• Weighted residual factors for all reflections included in the refinement: 0.1657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No