Information card for entry 1516376

Structure parameters

• Formula: C10 H14 N4 O6
• Calculated formula: C10 H14 N4 O6
• SMILES: N(=O)(=O)c1c(NCCO)cc(NCCO)c(N(=O)=O)c1
• 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: 17.4174 ± 0.0002 Å
• b: 7.0176 ± 0.0001 Å
• c: 19.344 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2364.39 ± 0.05 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: 0.0497
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No