Information card for entry 2015639

Structure parameters

• Chemical name: (S,S)-4-amino-3,5-bis(1-hydroxyethyl)-1,2,4-triazole‒ (S,S)-1,2-bis(2-hydroxypropionyl)hydrazine (1/1)
• Formula: C12 H24 N6 O6
• Calculated formula: C12 H24 N6 O6
• SMILES: n1nc(n(N)c1[C@H](C)O)[C@H](C)O.C[C@H](O)C(=O)NNC(=O)[C@@H](O)C
• Title of publication: 1:1 Adduct of (<i>S</i>,<i>S</i>)-4-amino-3,5-bis(1-hydroxyethyl)-1,2,4-triazole with (<i>S</i>,<i>S</i>)-1,2-bis(2-hydroxypropionyl)hydrazine stabilized by eight hydrogen bonds
• Authors of publication: Beckmann, Udo; Brooker, Sally
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o653 - o655
• a: 9.9296 ± 0.0001 Å
• b: 9.9296 ± 0.0001 Å
• c: 34.0538 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3357.6 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes