Information card for entry 8101729

Structure parameters

• Common name: Pd{Na[(C~15~H~22~O~5~)(H~2~O)]}~2~(SCN)~4~
• Chemical name: bis(μ-thiocyanato-N,S)bis[aqua-(3-methylbenzo-15-crown-5)sodium]bis (thiocyanato-S)palladium(II)
• Formula: C34 H48 N4 Na2 O12 Pd S4
• Calculated formula: C34 H48 N4 Na2 O12 Pd S4
• SMILES: C(S[Pd](SC#N)(SC#N)SC#[N][Na]1234([O]5CC[O]1CC[O]2CC[O]3CC[O]4c2c5c(C)ccc2)[OH2])#N[Na]1234([O]5CC[O]1CC[O]2CC[O]3CC[O]4c2c5c(C)ccc2)[OH2]
• Title of publication: Crystal structure of bis(μ-thiocyanato-N,S)bis[aqua-(3-methylbenzo- 15-crown-5)sodium]bis(thiocyanato-S)-palladium(II), [Na(C~15~H~22~O~5~) (H~2~O)]~2~[Pd(SCN)~4~]
• Authors of publication: M.-J. Niu; D.-C. Li; J.-M. Dou; D.-Q. Wang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 2
• Pages of publication: 185 - 187
• a: 10.879 ± 0.016 Å
• b: 16.9 ± 0.02 Å
• c: 13.211 ± 0.018 Å
• α: 90°
• β: 110.47 ± 0.02°
• γ: 90°
• Cell volume: 2276 ± 5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0882
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 0.898
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No