Information card for entry 1514273

Structure parameters

• Common name: palladium(II)carbene
• Formula: C55 H55 Cl2 N2 P Pd
• Calculated formula: C55 H55 Cl2 N2 P Pd
• SMILES: C1(N(c2c(c3c4c2cccc4ccc3)N1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=[Pd](Cl)(Cl)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Bis(imino)acenaphthene (BIAN)-supported palladium(ii) carbene complexes as effective C‒C coupling catalysts and solvent effects in organic and aqueous media
• Authors of publication: Crawford, Katherine A.; Cowley, Alan H.; Humphrey, Simon M.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 1456
• a: 12.669 ± 0.004 Å
• b: 12.248 ± 0.004 Å
• c: 31.45 ± 0.01 Å
• α: 90°
• β: 90.014 ± 0.006°
• γ: 90°
• Cell volume: 4880 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0823
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.1611
• Weighted residual factors for all reflections included in the refinement: 0.1644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.288
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No