Information card for entry 7215127

Structure parameters

• Chemical name: 2-(2'-hydroxyphenyl)benzimidazole
• Formula: C13 H10 N2 O
• Calculated formula: C13 H10 N2 O
• SMILES: n1c2c([nH]c1c1ccccc1O)cccc2
• Title of publication: Excited-state intramolecular proton transfer and charge transfer in 2-(2'-hydroxyphenyl)benzimidazole crystals studied by polymorphs-selected electronic spectroscopy.
• Authors of publication: Konoshima, Hayato; Nagao, Saori; Kiyota, Issui; Amimoto, Kiichi; Yamamoto, Norifumi; Sekine, Masahiko; Nakata, Munetaka; Furukawa, Kazuki; Sekiya, Hiroshi
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 47
• Pages of publication: 16448 - 16457
• a: 16.8136 ± 0.0004 Å
• b: 4.719 ± 0.0001 Å
• c: 12.9222 ± 0.0003 Å
• α: 90°
• β: 102.45 ± 0.001°
• γ: 90°
• Cell volume: 1001.18 ± 0.04 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 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: 0.0418
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No