Information card for entry 7125556

Structure parameters

• Formula: C14 H11 N3 O3
• Calculated formula: C14 H11 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: 10.8897 ± 0.0007 Å
• b: 14.2214 ± 0.0009 Å
• c: 15.2607 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2363.4 ± 0.3 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No