Information card for entry 4082480

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#Cc4cc(B(c5c(cc(cc5C)C)C)c5c(cc(cc5C)C)C)ccc4)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: 16.101 ± 0.003 Å
• b: 13.544 ± 0.003 Å
• c: 15.993 ± 0.003 Å
• α: 90°
• β: 93.91 ± 0.03°
• γ: 90°
• Cell volume: 3479.5 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0549
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.63 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No