Information card for entry 1516371

Structure parameters

• Formula: C12 H18 N4 O8
• Calculated formula: C12 H18 N4 O6
• SMILES: c1c(c(cc(c1NCCCO)N(=O)=O)N(=O)=O)NCCCO
• 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: 7.2459 ± 0.0001 Å
• b: 20.9361 ± 0.0002 Å
• c: 9.7928 ± 0.0001 Å
• α: 90°
• β: 97.402 ± 0.001°
• γ: 90°
• Cell volume: 1473.2 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1426
• Weighted residual factors for all reflections included in the refinement: 0.1633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1516367
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No