Information card for entry 4024487

Structure parameters

• Formula: C22 H15 N5 O6
• Calculated formula: C22 H15 N5 O6
• SMILES: n1(c(C)c(c2ccccc12)c1c(N(=O)=O)cc(N(=O)=O)c2=NON(=O)=c12)Cc1ccccc1
• Title of publication: Carbon Nucleophilicities of Indoles in SNAr Substitutions of Superelectrophilic 7-Chloro-4,6-dinitrobenzofuroxan and -benzofurazan
• Authors of publication: Pedro Rodriguez-Dafonte; François Terrier; Sami Lakhdar; Sergei Kurbatov; Régis Goumont
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 3305 - 3315
• a: 7.957 ± 0.004 Å
• b: 24.8 ± 0.03 Å
• c: 10.408 ± 0.014 Å
• α: 90°
• β: 106.44 ± 0.08°
• γ: 90°
• Cell volume: 1970 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1336
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No