Information card for entry 4082481

Structure parameters

• Formula: C41 H36 B Cl2 N3 Zn
• Calculated formula: C41 H36 B Cl2 N3 Zn
• SMILES: [Zn]12(Cl)(Cl)[n]3c(cc(C#Cc4c(B(c5c(cc(cc5C)C)C)c5c(cc(cc5C)C)C)cccc4)cc3c3[n]2cccc3)c2[n]1cccc2
• Title of publication: Terpyridine‒Triarylborane Conjugates for the Dual Complexation of Zinc(II) Cation and Fluoride Anion
• Authors of publication: Lee, Young Hoon; Nghia, Nguyen Van; Go, Min Jeong; Lee, Junseong; Lee, Sang Uck; Lee, Min Hyung
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 3
• Pages of publication: 753
• a: 8.4974 ± 0.0003 Å
• b: 8.5062 ± 0.0003 Å
• c: 24.299 ± 0.0009 Å
• α: 89.841 ± 0.002°
• β: 83.333 ± 0.002°
• γ: 84.43 ± 0.002°
• Cell volume: 1736.17 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0255
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No