Information card for entry 7125557

Structure parameters

• Formula: C16 H15 N3 O3
• Calculated formula: C16 H15 N3 O3
• Title of publication: Trapping of benzene oxide-oxepin and methyl-substituted derivatives with 4-phenyl- and 4-pentafluorophenyl-1,2,4-triazoline-3,5-dione.
• Authors of publication: Henderson, Alistair P.; Mutlu, Esra; Leclercq, Amélie; Bleasdale, Christine; Clegg, William; Henderson, Richard A.; Golding, Bernard T.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2002
• Journal issue: 17
• Pages of publication: 1956 - 1957
• a: 13.5339 ± 0.001 Å
• b: 11.3119 ± 0.0008 Å
• c: 9.3316 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1428.61 ± 0.18 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No