Information card for entry 1501761

Structure parameters

• Formula: C18 H14 N4 O4
• Calculated formula: C18 H14 N4 O4
• SMILES: c1(c(cc(c(c1)N(=O)=O)Nc1ccccc1)Nc1ccccc1)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: 9.2057 ± 0.0002 Å
• b: 9.0165 ± 0.0002 Å
• c: 21.1691 ± 0.0005 Å
• α: 90°
• β: 102.445 ± 0.001°
• γ: 90°
• Cell volume: 1715.82 ± 0.07 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.088
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.1572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No