Information card for entry 2224153

Structure parameters

• Chemical name: 3,3,6,6-Tetrakis(hydroxymethyl)-1,2,4,5-tetrazinane tetrahydrate
• Formula: C6 H24 N4 O8
• Calculated formula: C6 H24 N4 O8
• SMILES: OCC1(CO)NNC(NN1)(CO)CO.O.O.O.O
• Title of publication: 3,3,6,6-Tetrakis(hydroxymethyl)-1,2,4,5-tetrazinane tetrahydrate
• Authors of publication: Kongsutjarit, S.; Thamyongkit, P.; Muangsin, N.; Chaichit, N.; Petsom, Amorn; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o2988
• a: 6.3067 ± 0.0001 Å
• b: 7.0317 ± 0.0002 Å
• c: 8.4015 ± 0.0002 Å
• α: 71.01 ± 0.001°
• β: 74.424 ± 0.001°
• γ: 85.055 ± 0.001°
• Cell volume: 339.364 ± 0.014 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes