Information card for entry 7057121

Structure parameters

• Formula: C14 H12 N2 O2
• Calculated formula: C14 H12 N2 O2
• Title of publication: ESIPT emission behavior of methoxy-substituted 2-hydroxyphenylbenzimidazole isomers
• Authors of publication: Takagi, Koji; Yamada, Yoshihiro; Fukuda, Ryoichi; Ehara, Masahiro; Takeuchi, Daisuke
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 8
• Pages of publication: 5923
• a: 7.77 ± 0.0013 Å
• b: 11.889 ± 0.002 Å
• c: 12.2 ± 0.002 Å
• α: 90°
• β: 94.181 ± 0.002°
• γ: 90°
• Cell volume: 1124 ± 0.3 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.0468
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No