Information card for entry 4082479

Structure parameters

• Formula: C43 H39 B Cl2 N4 Zn
• Calculated formula: C43 H39 B Cl2 N4 Zn
• SMILES: [Zn]12(Cl)(Cl)[n]3c(cc(C#Cc4ccc(B(c5c(cc(cc5C)C)C)c5c(cc(cc5C)C)C)cc4)cc3c3[n]2cccc3)c2[n]1cccc2.C(#N)C
• 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: 8.236 ± 0.0016 Å
• b: 12.962 ± 0.003 Å
• c: 18.207 ± 0.004 Å
• α: 84.03 ± 0.03°
• β: 85.26 ± 0.03°
• γ: 83.31 ± 0.03°
• Cell volume: 1915.1 ± 0.7 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: 0.0666
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.1529
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.63 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No