Information card for entry 2004724

Structure parameters

• Chemical name: catena-triaquocalcium-1,4,7,10-tetraazacyclododecane- N,N',N",N'''-tetraaceto calcium hydrate
• Formula: C16 H45.4 Ca2 N4 O18.7
• Calculated formula: C16 H42.3 Ca2 N4 O18.65
• Title of publication: {Ca(OH~2~)~3~[Ca(DOTA)].7.7H~2~O}~<i>n~</i>
• Authors of publication: Anderson, O. P.; Reibenspies, J. H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 4
• Pages of publication: 792 - 795
• a: 25.109 ± 0.002 Å
• b: 18.557 ± 0.004 Å
• c: 18.436 ± 0.007 Å
• α: 90°
• β: 134.85 ± 0.02°
• γ: 90°
• Cell volume: 6090 ± 3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• 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: 0.0976
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections: 0.2066
• Weighted residual factors for significantly intense reflections: 0.1999
• Goodness-of-fit parameter for all reflections: 1.317
• Goodness-of-fit parameter for significantly intense reflections: 1.483
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No