Information card for entry 2013005

Structure parameters

• Common name: Diaqua(18-crown-6)barium(II)sulfide saccharin
• Chemical name: di-(μ-sulfido-1:2κ^2^S)bis[(diaqua-1,4,7,10,13,16-hexaoxacyclooctadecane- 6κO)barium(II)] bis(saccharin)
• Formula: C38 H66 Ba2 N2 O22 S4
• Calculated formula: C38 H66 Ba2 N2 O22 S4
• SMILES: N1S(=O)(=O)c2ccccc2C1=O.[Ba]123456([OH2])([OH2])([O]7CC[O]6CC[O]2CC[O]3CC[O]4CC[O]5CC7)S[Ba]23456([OH2])([OH2])([O]7CC[O]6CC[O]2CC[O]3CC[O]4CC[O]5CC7)S1.N1S(=O)(=O)c2ccccc2C1=O
• Title of publication: Di-μ-sulfido-bis[diaqua(18-crown-6)barium(II)]‒saccharin (1/2)
• Authors of publication: Suchada Chantrapromma; Anwar Usman; Hoong-Kun Fun
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 11
• Pages of publication: m534 - m536
• a: 8.5668 ± 0.0005 Å
• b: 11.9073 ± 0.0006 Å
• c: 14.0768 ± 0.0008 Å
• α: 109.195 ± 0.001°
• β: 103.383 ± 0.001°
• γ: 96.374 ± 0.001°
• Cell volume: 1291.63 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.037
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes