Information card for entry 4514597

Structure parameters

• Formula: C22 H18 Cl N2 O2.5
• Calculated formula: C22 H18 Cl N2 O2.5
• SMILES: COc1cc2[nH+]c3c4ccccc4c4ccccc4c3nc2cc1OC.[Cl-].O
• 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: 20.075 ± 0.008 Å
• b: 7.074 ± 0.003 Å
• c: 25.586 ± 0.01 Å
• α: 90°
• β: 105.098 ± 0.005°
• γ: 90°
• Cell volume: 3508 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1401
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.1795
• Weighted residual factors for all reflections included in the refinement: 0.2121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No