Information card for entry 2205087

Structure parameters

• Chemical name: 1,4,7-triazacyclononane hemihydrate
• Formula: C6 H16 N3 O0.5
• Calculated formula: C6 H16 N3 O0.5
• SMILES: C1CNCCNCCN1.O
• Title of publication: 1,4,7-Triazacyclononane hemihydrate
• Authors of publication: Battle, Andrew R.; Johnson, Daniel L.; Martin, Lisandra L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o330 - o332
• a: 7.298 ± 0.001 Å
• b: 7.298 ± 0.001 Å
• c: 16.56 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 763.8 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 165
• Hermann-Mauguin space group symbol: P -3 c 1
• Hall space group symbol: -P 3 2"c
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes