Information card for entry 4514598

Structure parameters

• Formula: C22 H16 N2 O2
• Calculated formula: C22 H16 N2 O2
• SMILES: COc1cc2nc3c4ccccc4c4ccccc4c3nc2cc1OC
• Title of publication: Stimuli-Responsive Room-Temperature N-Heteroacene Liquid: In Situ Observation of the Self-Assembling Process and Its Multiple Properties.
• Authors of publication: Isoda, Kyosuke; Ishiyama, Tatsuya; Mutoh, Yuichiro; Matsukuma, Daisuke
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2019
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 12053 - 12062
• a: 13.036 ± 0.002 Å
• b: 7.996 ± 0.0015 Å
• c: 16.38 ± 0.003 Å
• α: 90°
• β: 110.428 ± 0.002°
• γ: 90°
• Cell volume: 1600 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0728
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No