Information card for entry 4068892

Structure parameters

• Formula: C57 H61 B Cl N5 O2 Pd
• Calculated formula: C57 H61 B Cl N5 O2 Pd
• SMILES: [Pd]12(=C3N(c4c(N3c3[n]2c(N2C=1N(c1c2cccc1)CCCC)ccc3)cccc4)CCCC)Cl.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.CC(=O)C.CC(=O)C
• Title of publication: Silver and Palladium Complexes of a Bis(benzimidazolin-2-ylidene)pyridine Pincer Ligand
• Authors of publication: Brown, David H.; Nealon, Gareth L.; Simpson, Peter V.; Skelton, Brian W.; Wang, Zhisen
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 6
• Pages of publication: 1965
• a: 16.2612 ± 0.0003 Å
• b: 14.0076 ± 0.0002 Å
• c: 22.0855 ± 0.0008 Å
• α: 90°
• β: 99.021 ± 0.003°
• γ: 90°
• Cell volume: 4968.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0724
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No