Information card for entry 7114557

Structure parameters

• Formula: C24 H24 N4 O8.5 S V
• Calculated formula: C24 H24 N4 O8.5 S V
• Title of publication: Novel water clusters in the crystalline state: structures of a symmetrical, cyclic hexamer and an ‘opened-cube’ octamer
• Authors of publication: Doedens, Robert J.; Yohannes, Elizabeth; Khan, M. Ishaque
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 1
• Pages of publication: 62
• a: 21.2997 ± 0.0012 Å
• b: 14.1986 ± 0.0008 Å
• c: 16.3825 ± 0.0009 Å
• α: 90°
• β: 98.046 ± 0.001°
• γ: 90°
• Cell volume: 4905.7 ± 0.5 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0548
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No