Information card for entry 1512289

Structure parameters

• Formula: C88 H17 N2 O S2
• Calculated formula: C88 H17 N2 O S2
• SMILES: O=C(N1C23C4(N=C1c1ccccc1)c1c5c6c2c2c7c3c3c8c4c4c1c1c9c5c5c6c6c2c2c%10c7c7c3c3c8c8c4c4c1c1c9c9c5c5c6c6c2c2c%10c%10c7c7c3c3c8c4c4c1c1c9c8c5c6c5c2c2c%10c7c6c3c4c3c1c8c5c2c63)c1ccccc1.CCCCCC.S=C=S
• Title of publication: Hydroxide-Initiated Conversion of Aromatic Nitriles to Imidazolines: Fullerenes vs TCNE
• Authors of publication: Hou, Hui-Lei; Li, Zong-Jun; Li, Shu-Hui; Chen, Si; Gao, Xiang
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 18
• Pages of publication: 4646
• a: 17.8362 ± 0.0007 Å
• b: 10.8377 ± 0.0005 Å
• c: 24.6817 ± 0.0011 Å
• α: 90°
• β: 97.891 ± 0.001°
• γ: 90°
• Cell volume: 4725.9 ± 0.4 ų
• Cell temperature: 191 ± 2 K
• Ambient diffraction temperature: 191 ± 2 K
• Number of distinct elements: 5
• 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: 0.103
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.2091
• Weighted residual factors for all reflections included in the refinement: 0.2349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No