Information card for entry 7214602

Structure parameters

• Formula: C14 H12 N2 O
• Calculated formula: C14 H12 N2 O
• SMILES: Oc1ccccc1c1n(C)c2ccccc2n1
• Title of publication: Sterically induced polymorphism: ON–OFF control of excited-state intramolecular proton transfer (ESIPT) luminescence of 1-methyl-2-(2′-hydroxyphenyl)benzimidazole
• Authors of publication: Shida, Toshihide; Mutai, Toshiki; Araki, Koji
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 47
• Pages of publication: 10179
• a: 7.516 ± 0.001 Å
• b: 15.318 ± 0.001 Å
• c: 11.199 ± 0.001 Å
• α: 90°
• β: 114.615 ± 0.002°
• γ: 90°
• Cell volume: 1172.2 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0661
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.152
• Weighted residual factors for all reflections included in the refinement: 0.1581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No