Information card for entry 4340163

Structure parameters

• Formula: C8 H21 N O3 Se
• Calculated formula: C8 H21 N O3 Se
• SMILES: [Se](=O)([O-])O.[N+](CC)(CC)(CC)CC
• Title of publication: Analogue reaction systems of selenate reductase.
• Authors of publication: Wang, Jun-Jieh; Tessier, Christian; Holm, R. H.
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 7
• Pages of publication: 2979 - 2988
• a: 7.926 ± 0.006 Å
• b: 8.909 ± 0.007 Å
• c: 9.146 ± 0.007 Å
• α: 80.64 ± 0.01°
• β: 65.15 ± 0.01°
• γ: 77.19 ± 0.02°
• Cell volume: 569.7 ± 0.8 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No