Information card for entry 7214386

Structure parameters

• Formula: C14 H9 N3 O
• Calculated formula: C14 H9 N3 O
• SMILES: Oc1c(c2cn3cc(ccc3n2)C#N)cccc1
• Title of publication: Three-color polymorph-dependent luminescence: crystallographic analysis and theoretical study on excited-state intramolecular proton transfer (ESIPT) luminescence of cyano-substituted imidazo[1,2-a]pyridine
• Authors of publication: Mutai, Toshiki; Shono, Hideaki; Shigemitsu, Yasuhiro; Araki, Koji
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 19
• Pages of publication: 3890
• a: 3.8196 ± 0.001 Å
• b: 11.356 ± 0.003 Å
• c: 25.246 ± 0.007 Å
• α: 90°
• β: 93.196 ± 0.001°
• γ: 90°
• Cell volume: 1093.4 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0706
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No