Information card for entry 4029863

Structure parameters

• Formula: C41 H15 B F15 N O S
• Calculated formula: C41 H15 B F15 N O S
• SMILES: S1C(=CC2=[N](=[O][B](c3c(F)c(F)c(F)c(F)c3F)(c3c(F)c(F)c(F)c(F)c3F)c3c(F)c(F)c(F)c(F)c3F)C3c4c(C12c1c3cccc1)cccc4)c1ccccc1
• Title of publication: Synthesis of 4-Chalcogeno-1-aza-1,3-butadiene Derivatives by Intramolecular Cyano-Diels-Alder Reaction and Borane-Coordination-Induced Fluorescence Enhancement.
• Authors of publication: Ishii, Akihiko; Aoki, Yutaro; Nakata, Norio
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 17
• Pages of publication: 7951 - 7960
• a: 22.3346 ± 0.0009 Å
• b: 19.506 ± 0.0007 Å
• c: 15.8717 ± 0.0006 Å
• α: 90°
• β: 98.327 ± 0.001°
• γ: 90°
• Cell volume: 6841.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0833
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No