Information card for entry 2006534

Structure parameters

• Common name: Bis(barium disaccharinate triglyme)
• Formula: C44 H52 Ba2 N4 O20 S4
• Calculated formula: C44 H52 Ba2 N4 O20 S4
• SMILES: [Ba]1234567(OC8=[N]1S(=O)(=O)c1ccccc18)([O](C)CC[O]2CC[O]3CC[O]4C)[O]=S1(=[O]5)c2ccccc2C2O[Ba]34589([N]=21)(OC1=[N]5S(=O)(=O)c2ccccc12)([O](C)CC[O]9CC[O]3CC[O]4C)[O]=S1(=[O]8)c2ccccc2C(O6)=[N]17
• Title of publication: Bis(barium disaccharinate triglyme)
• Authors of publication: Näther, Christian; Hauck, Tim; Bock, Hans
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 9
• Pages of publication: 1244 - 1246
• a: 8.4068 ± 0.0004 Å
• b: 11.4513 ± 0.0005 Å
• c: 14.9166 ± 0.0006 Å
• α: 76.375 ± 0.003°
• β: 81.461 ± 0.003°
• γ: 71.342 ± 0.003°
• Cell volume: 1318.07 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for all reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.0713
• Goodness-of-fit parameter for all reflections: 1.061
• Goodness-of-fit parameter for significantly intense reflections: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No