Information card for entry 7050320

Structure parameters

• Common name: 1,4,7,10,13,16-hexaazacyclooctadecane-tetrahydrogenbromide- dihydrate
• Chemical name: 1,4,7,10,13,16-hexaazacyclooctadecane-tetrahydrogenbromide-dihydrate
• Formula: C12 H38 Br4 N6 O2
• Calculated formula: C12 H33 Br4 N6 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: 21.5782 ± 0.0001 Å
• b: 6.2908 ± 0.0005 Å
• c: 17.4204 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2364.7 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0881
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1499
• Weighted residual factors for all reflections included in the refinement: 0.1631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No