Information card for entry 7109921

Structure parameters

• Formula: C27 H19 N3 O
• Calculated formula: C27 H19 N3 O
• SMILES: N#CC(=Cc1c2c(c(c3c1cccc3)c1ccc(OC)cc1)cccc2)C#N.N#CC
• Title of publication: Steric hindrance-enforced distortion as a general strategy for the design of fluorescence 'turn-on' cyanide probes
• Authors of publication: Bin Chen; Yubin Ding; Xin Li; Weihong Zhu; Jonathan P. Hill; Katsuhiko Ariga; Yongshu Xie
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 10136
• a: 14.1214 ± 0.0012 Å
• b: 10.6884 ± 0.0007 Å
• c: 14.2876 ± 0.0013 Å
• α: 90°
• β: 98.749 ± 0.001°
• γ: 90°
• Cell volume: 2131.4 ± 0.3 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: 0.1319
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No