Information card for entry 2200242

Structure parameters

• Common name: [Na(DB18C6)]~2~[Pd(SCN)~4~]
• Chemical name: bis[(dibenzo-18-crown-6)sodium] palladium(II)tetrathiocyanate
• Formula: C44 H48 N4 Na2 O12 Pd S4
• Calculated formula: C44 H48 N4 Na2 O12 Pd S4
• SMILES: C(#N)S[Pd](SC#N)(SC#[N][Na]12345[O](c6ccccc67)CC[O]1CC[O]2c1c([O]3CC[O]4CC[O]57)cccc1)SC#[N][Na]12345[O](c6ccccc67)CC[O]1CC[O]2c1c([O]3CC[O]4CC[O]57)cccc1
• Title of publication: Cation‒π interactions in [Na(dibenzo-18-crown-6)]~2~[Pd(SCN)~4~]
• Authors of publication: Yong, Wei; Dou, Jian-Min; Zhu, De-Zhong; Liu, Ying; Li, Xue; Zheng, Pei-Ju; bis[(dibenzo-18-crown-6)sodium] palladium(II)tetrathiocyanate
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 3
• Pages of publication: m127 - m129
• a: 11.5695 ± 0.001 Å
• b: 8.568 ± 0.003 Å
• c: 12.976 ± 0.002 Å
• α: 81.58 ± 0.02°
• β: 104.804 ± 0.01°
• γ: 96.85 ± 0.02°
• Cell volume: 1225.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes