Information card for entry 2009137

Structure parameters

• Chemical name: 1,10,13,18-tetraazatetracyclo[8.6.6.0^3,8^]docasa-3,5,7-triene-11,17-dione monohydrate
• Formula: C18 H28 N4 O3
• Calculated formula: C18 H28 N4 O3
• SMILES: N1C(=O)CCN2CCNC(=O)CCN(CC1)Cc1ccccc1C2.O
• Title of publication: An <i>o</i>-xylyl cross-bridged 5,12-dioxocyclam
• Authors of publication: Hubin, Timothy J.; Tyryshkin, Nickolay; Alcock, Nathaniel W.; Busch, Daryle H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 1888 - 1889
• a: 9.919 ± 0.001 Å
• b: 12.898 ± 0.002 Å
• c: 14.045 ± 0.002 Å
• α: 90°
• β: 101.983 ± 0.005°
• γ: 90°
• Cell volume: 1757.7 ± 0.4 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 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: 0.071
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes