Information card for entry 2011275

Structure parameters

• Formula: C19 H25 Ba N3 O5 S2
• Calculated formula: C19 H25 Ba N3 O5 S2
• SMILES: [Ba]123456(N=C=S)(N=C=S)[N]7(CC[O]1CC[O]2CC[O]3CC[O]4CC7)c1c(ccccc1)=[O]5[Ba]12345(N=C=S)(N=C=S)[N]7(CC[O]1CC[O]2CC[O]3CC[O]4CC7)c1c(ccccc1)=[O]56
• Title of publication: Bis[μ-2-(1,4,7,10-tetraoxa-13-azacyclopentadeca-13-yl)cyclohepta-2,4,6-trien-1-one]bis[bis(thiocyanato)barium(II)]
• Authors of publication: Yamamoto, Emi; Kubo, Kanji; Kato, Nobuo; Mori, Akira
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 8
• Pages of publication: e329 - e330
• a: 11.668 ± 0.005 Å
• b: 12.445 ± 0.005 Å
• c: 8.918 ± 0.005 Å
• α: 96.697 ± 0.005°
• β: 106.143 ± 0.005°
• γ: 106.72 ± 0.005°
• Cell volume: 1163.8 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.035
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes