Information card for entry 7010239

Structure parameters

• Formula: C50 H58 I2 N14 O12 Pd
• Calculated formula: C50 H58 I2 N14 O12 Pd
• SMILES: [I-].C1N2C3=[Pd]4(=C5N6Cc7c(CN8C=4N(Cc4c(CN5C=C6)cccc4)C=C8)cccc7)=C4N(Cc5c(CN3C=C2)cccc5)C=CN4Cc2c1cccc2.CN(=O)=O.CN(=O)=O.CN(=O)=O.[I-].CN(=O)=O.CN(=O)=O.CN(=O)=O
• Title of publication: Palladium carbene complexes derived from imidazolium-linked ortho-cyclophanes
• Authors of publication: Baker, Murray V.; Skelton, Brian W.; White, Allan H.; Williams, Charlotte C.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 2
• Pages of publication: 111
• a: 11.672 ± 0.002 Å
• b: 15.279 ± 0.002 Å
• c: 16.558 ± 0.002 Å
• α: 90°
• β: 102.283 ± 0.002°
• γ: 90°
• Cell volume: 2885.3 ± 0.7 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• 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: 0.027
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for all reflections: 0.033
• Weighted residual factors for all reflections included in the refinement: 0.032
• Goodness-of-fit parameter for all reflections: 1.022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No