Information card for entry 1516369

Structure parameters

• Formula: C10 H14 N4 O6
• Calculated formula: C10 H14 N4 O6
• SMILES: OCCNc1cc(NCCO)c(cc1N(=O)=O)N(=O)=O
• Title of publication: New type of dual solid-state thermochromism: modulation of intramolecular charge transfer by intermolecular pi-pi interactions, kinetic trapping of the aci-nitro group, and reversible molecular locking.
• Authors of publication: Naumov, Pance; Lee, Sang Cheol; Ishizawa, Nobuo; Jeong, Young Gyu; Chung, Ihn Hee; Fukuzumi, Shunichi
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2009
• Journal volume: 113
• Journal issue: 42
• Pages of publication: 11354 - 11366
• a: 10.453 ± 0.005 Å
• b: 9.464 ± 0.005 Å
• c: 12.557 ± 0.005 Å
• α: 90 ± 0.005°
• β: 102.551 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1212.5 ± 1 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: 0.0528
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No