Information card for entry 4087272

Structure parameters

• Formula: C32 H40 B Cl3 F5 N5 O3 S
• Calculated formula: C32 H40 B Cl3 F5 N5 O3 S
• SMILES: F[B]1(F)[n]2c(c(c(c2=C(c2n1c(c(c2C)CC)C)c1ccc(n2n[n+](c(c2)CCCC)C)cc1)C)CC)C.S(=O)(=O)([O-])C(F)(F)F.C(Cl)(Cl)Cl
• 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: 7.9707 ± 0.0002 Å
• b: 25.7264 ± 0.0004 Å
• c: 17.9969 ± 0.0004 Å
• α: 90°
• β: 99.95 ± 0.002°
• γ: 90°
• Cell volume: 3634.89 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0509
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No