Information card for entry 2009220

Structure parameters

• Chemical name: Spiro(4,8-dibenzyl-1,3-dioxaazulenium-2,1'-2',4',6'-trinitrohexadienide)
• Formula: C27 H19 N3 O8
• Calculated formula: C27 H19 N3 O8
• SMILES: N(=O)(=O)C1=C[C-](N(=O)=O)C=C(N(=O)=O)C21OC1C(=CC=C[C+](C=1O2)Cc1ccccc1)Cc1ccccc1
• Title of publication: 4,8-Dibenzyl-2',4',6'-trinitrospiro[1,3-dioxaazulenium-2,1'-cyclohexadienide]
• Authors of publication: Borbulevych, Oleg Ya.; Antipin, Michail Yu.; Olekhnovich, Lev P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 12
• Pages of publication: 2177 - 2179
• a: 9.311 ± 0.005 Å
• b: 12.877 ± 0.007 Å
• c: 19.806 ± 0.01 Å
• α: 90°
• β: 94.74 ± 0.04°
• γ: 90°
• Cell volume: 2367 ± 2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• 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: 0.1537
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections: 0.1659
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections: 0.998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.225
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes