Information card for entry 7050317

Structure parameters

• Common name: 1,4,7,10-tetraazacyclododecane-dihydrogenbromide-dihydrate
• Chemical name: 1,4,7,10-tetraazacyclododecane-dihydrogenbromide-dihydrate
• Formula: C8 H28 Br4 N4 O2
• Calculated formula: C8 H26 Br4 N4 O2
• Title of publication: Anion Binding to Azamacrocycles: Synthesis and X-ray Crystal Structures of Halide Adducts of [12]aneN~4~ and [18]aneN~6~
• Authors of publication: Warden, Andrew C.; Warren, Mark; Spiccia, Leone; Hearn, Milton T. W.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2004
• Journal volume: 28
• Journal issue: 9
• Pages of publication: 1160 - 1167
• a: 16.9596 ± 0.0004 Å
• b: 8.8949 ± 0.0002 Å
• c: 11.6793 ± 0.0003 Å
• α: 90°
• β: 94.87 ± 0.03°
• γ: 90°
• Cell volume: 1755.51 ± 0.07 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0724
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No