Information card for entry 2008870

Structure parameters

• Chemical name: 1,4,7,10,13,16,21,24-Octaazabicyclo[8.8.8]hexacosa-4,6,13,15,21,23-hexaene pentahydrate
• Formula: C18 H40 N8 O5
• Calculated formula: C18 H40 N8 O5
• SMILES: N12CCN=CC=NCCN(CCN=CC=NCC1)CCN=CC=NCC2.O.O.O.O.O
• Title of publication: 1,4,7,10,13,16,21,24-Octaazabicyclo[8.8.8]hexacosa-4,6,13,15,21,23-hexaene pentahydrate
• Authors of publication: McKee, Vickie; Nelson, Jane
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 9
• Pages of publication: 1494 - 1496
• a: 22.3117 ± 0.0014 Å
• b: 8.2925 ± 0.0006 Å
• c: 16.1711 ± 0.0018 Å
• α: 90°
• β: 122.532 ± 0.006°
• γ: 90°
• Cell volume: 2522.5 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes