Information card for entry 1557788

Structure parameters

• Formula: C10 H14 I N2 O2
• Calculated formula: C10 H14 I N2 O2
• SMILES: ICC(=O)N1C2CC3[N](=O)C(CC1C3)C2
• Title of publication: Supramolecular Approach to Electron Paramagnetic Resonance Distance Measurement of Spin-Labeled Proteins.
• Authors of publication: Yang, Zhimin; Stein, Richard A.; Ngendahimana, Thacien; Pink, Maren; Rajca, Suchada; Jeschke, Gunnar; Eaton, Sandra S.; Eaton, Gareth R.; Mchaourab, Hassane S.; Rajca, Andrzej
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2020
• a: 8.3415 ± 0.0004 Å
• b: 10.1215 ± 0.0004 Å
• c: 25.9996 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2195.11 ± 0.17 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: 0.0225
• Residual factor for significantly intense reflections: 0.0172
• Weighted residual factors for significantly intense reflections: 0.0551
• Weighted residual factors for all reflections included in the refinement: 0.0694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.301
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No