Information card for entry 7152715

Structure parameters

• Formula: C10 H28 Cl2 N2 O2
• Calculated formula: C10 H28 Cl2 N2 O2
• SMILES: [Cl-].[Cl-].O(CC[N+](C)(C)C)CC[N+](C)(C)C.O
• Title of publication: Sulfur, oxygen, and nitrogen mustards: stability and reactivity.
• Authors of publication: Wang, Qi-Qiang; Begum, Rowshan Ara; Day, Victor W.; Bowman-James, Kristin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 44
• Pages of publication: 8786 - 8793
• a: 21.0466 ± 0.0007 Å
• b: 5.8427 ± 0.0002 Å
• c: 12.7574 ± 0.0004 Å
• α: 90°
• β: 104.37 ± 0.001°
• γ: 90°
• Cell volume: 1519.68 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.024
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.0586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No