Information card for entry 2204791

Structure parameters

• Chemical name: [1,5-Dimethyl-6-oxo-1,2,4,5-tetrazinan-3-yl]imidazolium chloride
• Formula: C7 H13 Cl N6 O
• Calculated formula: C7 H13 Cl N6 O
• SMILES: N1(NC(NN(C1=O)C)c1[nH]cc[nH+]1)C.[Cl-]
• Title of publication: (1,5-Dimethyl-6-oxo-1,2,4,5-tetrazinan-3-yl)imidazolium chloride
• Authors of publication: Mills, Allison M.; Wu, Jian-Zhong; Bouwman, Elisabeth; Reedijk, Jan; Spek, Anthony L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2482 - o2484
• a: 27.3044 ± 0.0005 Å
• b: 27.3044 ± 0.0005 Å
• c: 8.3804 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5410.79 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No