Information card for entry 1504816

Structure parameters

• Common name: o-nitrobenzenediazonium tosylate (9a)
• Formula: C13 H11 N3 O5 S
• Calculated formula: C13 H11 N3 O5 S
• SMILES: S(=O)(=O)([O-])c1ccc(C)cc1.O=N(=O)c1c([N+]#N)cccc1
• Title of publication: Unusually stable, versatile, and pure arenediazonium tosylates: their preparation, structures, and synthetic applicability.
• Authors of publication: Filimonov, Victor D.; Trusova, Marina; Postnikov, Pavel; Krasnokutskaya, Elena A.; Lee, Young Min; Hwang, Ho Yun; Kim, Hyunuk; Chi, Ki-Whan
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 18
• Pages of publication: 3961 - 3964
• a: 7.509 ± 0.0015 Å
• b: 7.546 ± 0.0015 Å
• c: 13.672 ± 0.003 Å
• α: 78.64 ± 0.03°
• β: 75.67 ± 0.03°
• γ: 75.6 ± 0.03°
• Cell volume: 719.4 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.8 Å
• Diffraction radiation type: synchrotronradiation
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No