Information card for entry 2221814

Structure parameters

• Chemical name: [3,3'-Dimesityl-1,1'-(4,5:16,17-dibenzo-3,6,9,12,15,18-hexaoxaeicosane-1,20- diyl)diimidazolin-2-ylidene]dithiocyanatopalladium(II)
• Formula: C48 H54 N6 O6 Pd S2
• Calculated formula: C48 H54 N6 O6 Pd S2
• SMILES: [Pd]1(SC#N)(SC#N)=C2N(C=CN2CCOc2c(OCCOCCOCCOc3c(OCCN4C=1N(C=C4)c1c(cc(cc1C)C)C)cccc3)cccc2)c1c(cc(cc1C)C)C
• Title of publication: [3,3'-Dimesityl-1,1'-(4,5:16,17-dibenzo-3,6,9,12,15,18-hexaoxaeicosane-1,20-diyl)diimidazolin-2-ylidene]dithiocyanatopalladium(II)
• Authors of publication: Zhang, Xiao-Qin; Luo, Mei-Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: m568 - m569
• a: 14.143 ± 0.005 Å
• b: 19.803 ± 0.004 Å
• c: 17.101 ± 0.003 Å
• α: 90°
• β: 97.13 ± 0.02°
• γ: 90°
• Cell volume: 4753 ± 2 ų
• Cell temperature: 288 ± 2 K
• Ambient diffraction temperature: 288 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1379
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1792
• Weighted residual factors for all reflections included in the refinement: 0.2181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes