Information card for entry 2235754

Structure parameters

• Chemical name: 2,3,9,10,15,16-Hexaazatetracyclo[6.6.2.0^4,16^.0^11,15^]hexadecane dihydrate
• Formula: C10 H24 N6 O2
• Calculated formula: C10 H24 N6 O2
• SMILES: O.O.N1N[C@H]2N3N4[C@H](NN[C@@H]3CCC2)CCC[C@@H]14.O.O.N1N[C@@H]2N3N4[C@@H](NN[C@H]3CCC2)CCC[C@H]14
• Title of publication: 2,3,9,10,15,16-Hexaazatetracyclo[6.6.2.0^4,16^.0^11,15^]hexadecane dihydrate
• Authors of publication: How, Fiona N.-F.; Rahima, Z. A.; Tan, Yee Seng; Abdul Halim, S. Nadiah; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2545
• a: 9.5154 ± 0.001 Å
• b: 16.0667 ± 0.0017 Å
• c: 9.1097 ± 0.001 Å
• α: 90°
• β: 114.916 ± 0.001°
• γ: 90°
• Cell volume: 1263.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0637
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes