Information card for entry 2213891

Structure parameters

• Chemical name: Aqua[7,11:19,23-dinitrilo-1,5,13,17-tetraazacyclotetracosa- 1(24),5,7,9,12,17,20,22-octaene]bis(perchlorato- κ^2^<i>O</i>,<i>O</i>')barium(II) monohydrate
• Formula: C20 H26 Ba Cl2 N6 O10
• Calculated formula: C20 H22 Ba Cl2 N6 O10
• Title of publication: Aqua[7,11:19,23-dinitrilo-1,5,13,17-tetraazacyclotetracosa-1(24),5,7,9,12,17,20,22-octaene]bis(perchlorato-κ^2^<i>O</i>,<i>O</i>')barium(II) monohydrate
• Authors of publication: Dennett, Rebecca; James, Leanne; McKee, Vickie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: m1720 - m1721
• a: 14.5247 ± 0.0008 Å
• b: 12.0634 ± 0.0006 Å
• c: 15.8698 ± 0.0008 Å
• α: 90°
• β: 104.157 ± 0.001°
• γ: 90°
• Cell volume: 2696.2 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0244
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0565
• Weighted residual factors for all reflections included in the refinement: 0.0572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.194
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes