Information card for entry 2224222

Structure parameters

• Chemical name: <i>catena</i>-Poly[[(6,7,9,10,17,18,20,21-octahydro-5,8,11,16,19,22- hexaoxadibenzo[<i>a</i>,<i>j</i>]cyclooctadecene)barium]-di-μ-thiocyanato- [thiocyanatodiaurate(I)(<i>Au</i>—<i>Au</i>)]-μ-thiocyanato]
• Formula: C24 H24 Au2 Ba N4 O6 S4
• Calculated formula: C24 H24 Au2 Ba N4 O6 S4
• SMILES: [Au](SC#N)SC#N.[Au](SC#N)SC#N.[Ba]12345[O]6c7c([O]1CC[O]5CC[O]4c1c([O]3CC[O]2CC6)cccc1)cccc7
• Title of publication: <i>catena</i>-Poly[[(6,7,9,10,17,18,20,21-octahydro-5,8,11,16,19,22-hexaoxadibenzo[<i>a</i>,<i>j</i>]cyclooctadecene)barium]-di-μ-thiocyanato-[thiocyanatodiaurate(I)(<i>Au</i>—<i>Au</i>)]-μ-thiocyanato]
• Authors of publication: Stroud, Tonia L.; Coker, Nathan L.; Krause, Jeanette A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: m1509 - m1510
• a: 17.5491 ± 0.0008 Å
• b: 12.6183 ± 0.0004 Å
• c: 15.6584 ± 0.0006 Å
• α: 90°
• β: 110.598 ± 0.002°
• γ: 90°
• Cell volume: 3245.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0839
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes