Information card for entry 2311473

Structure parameters

• Chemical name: 1-{(1<i>E</i>)-[(4-Hydroxyphenyl)iminio]methyl}naphthalen-2-olate
• Formula: C17 H13 N O2
• Calculated formula: C17 H13 N O2
• SMILES: Oc1ccc(/[NH+]=C/c2c([O-])ccc3ccccc23)cc1
• Title of publication: Zwitterionic 1-{(1<i>E</i>)-[(4-hy-droxy-phen-yl)iminio]meth-yl}naphthalen-2-olate: crystal structure and Hirshfeld surface analysis.
• Authors of publication: Devika, Bhai R.; Girija, C. R.; Shalini, Suresh; Jotani, Mukesh M.; Tiekink, Edward R. T.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 11
• Pages of publication: 1674 - 1678
• a: 15.7473 ± 0.0014 Å
• b: 7.3042 ± 0.0005 Å
• c: 22.7257 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2613.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No