Information card for entry 4023848

Structure parameters

• Formula: C13 H22 Br N4 O2
• Calculated formula: C13 H22 Br N4 O2
• SMILES: [Br-].O=[N]1C(=N(=O)C(C1(C)C)(C)C)c1n(cc[n+]1CC)C
• Title of publication: Molecular Structure and Magnetic Properties of 1-Ethyl-2-(1-oxy-3-oxo-4,4,5,5-tetramethylimidazolin-2-yl)- 3-methylimidazolium Arylcarboxylates and Other Salts
• Authors of publication: Hiroyuki Hayashi; Satoru Karasawa; Noboru Koga
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 8683 - 8693
• a: 8.1985 ± 0.0003 Å
• b: 9.3294 ± 0.0004 Å
• c: 21.0272 ± 0.0006 Å
• α: 90°
• β: 102.213 ± 0.0009°
• γ: 90°
• Cell volume: 1571.91 ± 0.09 ų
• Cell temperature: 138.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No