Information card for entry 1553727

Structure parameters

• Formula: C60 H46 N4.5
• Calculated formula: C60 H46 N4.5
• SMILES: c12c(c3c(c4c5c6ccccc6c6cc(c7ccc(C=C(C#N)C#N)cc7)ccc6c5C(c14)(CCCCC)CCCCC)cccc3)cc(c1ccc(C=C(C#N)C#N)cc1)cc2.N#CC
• Title of publication: A new fluorophore displaying remarkable solvatofluorochromism and solid-state light emission, and serving as a turn-on fluorescent sensor for cyanide ions
• Authors of publication: Kimura, Yosuke; Kawajiri, Ikumi; Ueki, Masanori; Morimoto, Takayuki; Nishida, Jun-ichi; Ikeda, Hiroshi; Tanaka, Mirai; Kawase, Takeshi
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 743
• a: 13.8813 ± 0.0006 Å
• b: 14.4392 ± 0.0007 Å
• c: 23.5317 ± 0.0011 Å
• α: 95.8618 ± 0.0012°
• β: 105.365 ± 0.0012°
• γ: 91.4814 ± 0.0011°
• Cell volume: 4517.3 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2091
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1685
• Weighted residual factors for all reflections included in the refinement: 0.2407
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No