Information card for entry 2210191

Structure parameters

• Chemical name: 3,3'-Diisopropyl-4,4'-(hexane-1,6-diyl)bis[1H-1,2,4-triazol-5(4H)-one] dihydrate
• Formula: C16 H32 N6 O4
• Calculated formula: C16 H32 N6 O4
• SMILES: C(CCN1C(=O)NN=C1C(C)C)CCCN1C(=O)NN=C1C(C)C.O.O
• Title of publication: 3,3'-Diisopropyl-4,4'-(hexane-1,6-diyl)bis[1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one] dihydrate
• Authors of publication: Yavuz Köysal; Şamil Işık; Kemal Sancak; Yasemin Ünver
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3907 - o3909
• a: 7.7311 ± 0.0006 Å
• b: 10.7183 ± 0.0008 Å
• c: 12.691 ± 0.001 Å
• α: 90°
• β: 100.416 ± 0.006°
• γ: 90°
• Cell volume: 1034.3 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes