Information card for entry 1501759

Structure parameters

• Formula: C10 H16 N6 O4
• Calculated formula: C10 H16 N6 O4
• SMILES: c1(N(=O)=O)c(NCCN)cc(c(N(=O)=O)c1)NCCN
• 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: 16.138 ± 0.003 Å
• b: 7.0036 ± 0.0012 Å
• c: 22.75 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2571.3 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No