Information card for entry 4131098

Structure parameters

• Formula: C13 H15 Br N6 S3 Zn
• Calculated formula: C13 H15 Br N6 S3 Zn
• SMILES: [Zn]123(Br)[n]4c(SC3(Sc3[n]1ccn3C)Sc1[n]2ccn1C)n(cc4)C
• Title of publication: Modulation of Zn-C Bond Lengths Induced by Ligand Architecture in Zinc Carbatrane Compounds.
• Authors of publication: Ruccolo, Serge; Sattler, Wesley; Rong, Yi; Parkin, Gerard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 44
• Pages of publication: 14542 - 14545
• a: 9.4115 ± 0.0006 Å
• b: 13.1229 ± 0.0009 Å
• c: 14.5918 ± 0.001 Å
• α: 90°
• β: 98.222 ± 0.001°
• γ: 90°
• Cell volume: 1783.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No