Information card for entry 7050319

Structure parameters

• Common name: 1,4,7,10,13,16-hexaazacyclooctadecane-hexahydrogenchloride- tetrahydrate
• Chemical name: 1,4,7,10,13,16-hexaazacyclooctadecane-hexahydrogenchloride-tetrahydrate
• Formula: C12 H44 Cl6 N6 O4
• Calculated formula: C12 H44 Cl6 N6 O4
• 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: 7.2793 ± 0.0002 Å
• b: 8.0716 ± 0.0003 Å
• c: 11.4099 ± 0.0003 Å
• α: 87.859 ± 0.002°
• β: 77.59 ± 0.002°
• γ: 88.234 ± 0.001°
• Cell volume: 654.1 ± 0.03 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0855
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No