Information card for entry 4131110

Structure parameters

• Formula: C14 H18 N6 S3 Zn
• Calculated formula: C14 H18 N6 S3 Zn
• SMILES: [Zn]12([n]3c(SC2(Sc2[n]1ccn2C)Sc1nccn1C)n(cc3)C)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: 11.669 ± 0.0011 Å
• b: 12.4246 ± 0.0012 Å
• c: 12.6995 ± 0.0013 Å
• α: 90°
• β: 100.342 ± 0.001°
• γ: 90°
• Cell volume: 1811.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0548
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.175
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No