Information card for entry 1516370

Structure parameters

• Formula: C16 H26 N4 O6
• Calculated formula: C16 H26 N4 O6
• SMILES: N(c1c(N(=O)=O)cc(c(NCCCCCO)c1)N(=O)=O)CCCCCO
• 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: 4.7244 ± 0.0002 Å
• b: 12.1071 ± 0.0004 Å
• c: 15.6874 ± 0.0005 Å
• α: 84.553 ± 0.002°
• β: 87.211 ± 0.002°
• γ: 88.585 ± 0.002°
• Cell volume: 892.01 ± 0.06 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: 0.0578
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No