Information card for entry 7204472

Structure parameters

• Formula: C22 H36 Cl4 F12 N2 O6 Sr
• Calculated formula: C22 H36 Cl4 F12 N2 O6 Sr
• SMILES: FC(F)(F)C(C[N]1(CC[O]2C)CC[O]3C)(C(F)(F)F)O[Sr]123456[O](C)CC[N]4(CC[O]5C)CC(C(F)(F)F)(O6)C(F)(F)F.C(Cl)Cl.C(Cl)Cl
• Title of publication: Synthesis of 2-aryl-2H,4H-imidazo[4,5-d][1,2,3]triazoles from triethyl N-(1-ethyl-2-methyl-4-nitro-1H-imidazol-5-yl)phosphorimidate by reaction with aryl isocyanates
• Authors of publication: Taher, Abutariq; Eichenseher, Sandra; Slawin, Alexandra M. Z.; Tennant, George; Weaver, George W.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2002
• Journal issue: 17
• Pages of publication: 1968
• a: 9.2804 ± 0.0002 Å
• b: 11.4196 ± 0.0003 Å
• c: 16.8509 ± 0.0004 Å
• α: 90°
• β: 104.152 ± 0.001°
• γ: 90°
• Cell volume: 1731.63 ± 0.07 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• 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: 0.0411
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for all reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.0734
• Goodness-of-fit parameter for all reflections: 1.074
• Goodness-of-fit parameter for significantly intense reflections: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No