Information card for entry 4336895

Structure parameters

• Formula: C10 H28 Br2 N4 O2
• Calculated formula: C10 H28 Br2 N4 O2
• SMILES: [Br-].[Br-].C(C(=[N+](C)C)N(C)C)(=[N+](C)C)N(C)C.O.O
• Title of publication: Synthesis of (TDAE)(O2SSO2)(s) and Discovery of (TDAE)(O2SSSSO2)(s) Containing the First Polythionite, [O2SSSSO2]2-
• Authors of publication: Pablo Bruna; Andreas Decken; Scott Greer; Friedrich Grein; H. Donald B. Jenkins; Birgit Mueller; Jack Passmore; Tressia A. P. Paulose; J. Mikko Rautiainen; Stephanie Richardson; Melbourne J. Schriver
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 13651 - 13662
• a: 9.2274 ± 0.0012 Å
• b: 14.67 ± 0.002 Å
• c: 25.607 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3466.3 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0502
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No