Information card for entry 7156798

Structure parameters

• Formula: C33 H25 N3 O7 S
• Calculated formula: C33 H25 N3 O7 S
• Title of publication: Synthesis of cyclic gem-dinitro compounds via radical nitration of 1,6-diynes with Fe(NO₃)₃·9H₂O.
• Authors of publication: Yi, Xiaofei; Chen, Kai; Chen, Wei; Chen, Wanzhi; Liu, Miaochang; Wu, Huayue
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 19
• Pages of publication: 4725 - 4728
• a: 16.5068 ± 0.0007 Å
• b: 12.2903 ± 0.0006 Å
• c: 29.5223 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5989.3 ± 0.4 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No