Information card for entry 2204367

Structure parameters

• Chemical name: trans-2,5,7,10-tetraazabicyclo[4.4.0]decane
• Formula: C6 H14 N4
• Calculated formula: C6 H14 N4
• SMILES: C1CN[C@@H]2[C@@H](N1)NCCN2
• Title of publication: Redetermination of <i>trans</i>-2,5,7,10-tetraazabicyclo[4.4.0]decane
• Authors of publication: Sänger, Inge; Lerner, Hans-Wolfram; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: o1847 - o1848
• a: 5.283 ± 0.002 Å
• b: 15.937 ± 0.004 Å
• c: 4.6205 ± 0.0018 Å
• α: 90°
• β: 108.78 ± 0.03°
• γ: 90°
• Cell volume: 368.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1387
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes