Information card for entry 7010237

Structure parameters

• Formula: C24 H26 Cl2 N4 Ni O S
• Calculated formula: C24 H26 Cl2 N4 Ni O S
• SMILES: [Ni]1(Cl)(Cl)=C2N3Cc4c(cccc4)CN4C=1N(Cc1c(CN2C=C3)cccc1)C=C4.O=S(C)C
• 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: 12.76 ± 0.001 Å
• b: 8.7243 ± 0.0008 Å
• c: 22.027 ± 0.002 Å
• α: 90°
• β: 102.829 ± 0.001°
• γ: 90°
• Cell volume: 2390.9 ± 0.4 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 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: 0.048
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for all reflections: 0.039
• Weighted residual factors for all reflections included in the refinement: 0.036
• Goodness-of-fit parameter for all reflections: 1.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No