Information card for entry 4087275

Structure parameters

• Formula: C44 H48 B Cl3 F2 N6 Pd
• Calculated formula: C43 H46 B Cl F2 N6 Pd
• SMILES: [Pd]1(c2c(CCCC)[n+](nn2c2c1cc(C1=c3c(C)c(CC)c(C)[n]3[B](n3c1c(C)c(CC)c3C)(F)F)cc2)C)(Cl)[n]1c2ccccc2cc2ccccc12
• Title of publication: Triazolylidene Metal Complexes Tagged with a Bodipy Chromophore: Synthesis and Monitoring of Ligand Exchange Reactions
• Authors of publication: Navarro, Miquel; Wang, Suxiao; Müller-Bunz, Helge; Redmond, Gareth; Farràs, Pau; Albrecht, Martin
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 8
• Pages of publication: 1469
• a: 9.98924 ± 0.00006 Å
• b: 14.8914 ± 0.0002 Å
• c: 15.0029 ± 0.0002 Å
• α: 80.4957 ± 0.0008°
• β: 74.8522 ± 0.0006°
• γ: 87.4126 ± 0.0007°
• Cell volume: 2124.62 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No