Information card for entry 7061750

Structure parameters

• Formula: C5 H10 Cl2 N8 O8
• Calculated formula: C5 H10 Cl2 N8 O8
• Title of publication: Efficient synthesis of N-(chloromethyl)nitramines via TiCl4-catalyzed chlorodeacetoxylation
• Authors of publication: Gribov, Pavel S.; Suponitsky, Kyrill Yu.; Sheremetev, Aleksei B.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 36
• Pages of publication: 17548 - 17553
• a: 28.4221 ± 0.0009 Å
• b: 5.9548 ± 0.0002 Å
• c: 25.7279 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4354.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.192
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No