Information card for entry 1516375

Structure parameters

• Formula: C14 H22 N4 O6
• Calculated formula: C14 H22 N4 O6
• SMILES: N(c1c(N(=O)=O)cc(c(NCCCCO)c1)N(=O)=O)CCCCO
• 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: 4.8071 ± 0.0003 Å
• b: 10.6331 ± 0.0006 Å
• c: 16.15 ± 0.0009 Å
• α: 80.715 ± 0.004°
• β: 83.144 ± 0.004°
• γ: 87.224 ± 0.004°
• Cell volume: 808.5 ± 0.08 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: 0.0832
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No