Information card for entry 2206835

Structure parameters

• Common name: Tetranitrodibenzo-18-crown-6
• Chemical name: 2,3,11,12-[4',4'',5',5''-Tetranitro]dibenzo- 1,4,7,10,13,16-hexaoxacyclooctadeca-2,11-diene
• Formula: C22 H25 N5 O15
• Calculated formula: C22 H25 N5 O15
• SMILES: O=N(c1c(N(=O)=O)cc2c(OCCOCCOc3cc(N(=O)=O)c(N(=O)=O)cc3OCCOCCO2)c1)=O.N#CC.O
• Title of publication: 4',4'',5',5''-Tetranitro-2,3:11,12-dibenzo- 1,4,7,10,13,16-hexaoxacyclooctadeca-2,11-diene acetonitrile solvate monohydrate
• Authors of publication: Belousoff, Matthew J.; Langford, Steven J.; Latter, Melissa J.; Lau, Vei L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3283 - o3284
• a: 10.766 ± 0.002 Å
• b: 11.648 ± 0.002 Å
• c: 11.813 ± 0.002 Å
• α: 69.89 ± 0.03°
• β: 74.07 ± 0.03°
• γ: 75.84 ± 0.03°
• Cell volume: 1319 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes