Information card for entry 1501763

Structure parameters

• Formula: C20 H18 N4 O4
• Calculated formula: C20 H18 N4 O4
• SMILES: c1(N(=O)=O)c(cc(c(c1)N(=O)=O)NCc1ccccc1)NCc1ccccc1
• 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: 9.6792 ± 0.0013 Å
• b: 10.0246 ± 0.0013 Å
• c: 10.2564 ± 0.0014 Å
• α: 108.14 ± 0.001°
• β: 97.415 ± 0.001°
• γ: 104.581 ± 0.001°
• Cell volume: 891.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1499
• Weighted residual factors for all reflections included in the refinement: 0.1603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No