Information card for entry 4029860

Structure parameters

• Chemical name: C42 H17 B F15 N O S, 0.5(C Cl2)
• Formula: C42.5 H17 B Cl F15 N O S
• Calculated formula: C42.5 H17 B Cl F15 N O S
• 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: 10.024 ± 0.002 Å
• b: 11.023 ± 0.003 Å
• c: 17.842 ± 0.004 Å
• α: 90.44 ± 0.005°
• β: 106.169 ± 0.004°
• γ: 106.009 ± 0.005°
• Cell volume: 1812.4 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No