Information card for entry 2200724

Structure parameters

• Chemical name: 3,5,8,19-Tetraaza-2,9,18-trione-[5^5,13^][11]metacyclophane monohydrate
• Formula: C18 H26 N4 O4
• Calculated formula: C18 H26 N4 O4
• Title of publication: 2,9,18-Trioxo-3,5,8,19-tetraaza-[5^5,13^][11]metaphane monohydrate
• Authors of publication: Kim, Tae Ho; Yang, Sun Young; Lee, Shim Sung; Kim, Jae Sang; Kim, Jineun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 12
• Pages of publication: o1200 - o1202
• a: 9.3436 ± 0.0008 Å
• b: 13.4554 ± 0.0012 Å
• c: 14.2888 ± 0.0012 Å
• α: 90°
• β: 94.748 ± 0.002°
• γ: 90°
• Cell volume: 1790.3 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0786
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes