Information card for entry 7009847

Structure parameters

• Formula: C28 H42 N8 S2 Zn
• Calculated formula: C28 H42 N8 S2 Zn
• SMILES: [Zn]12(SC(C(n3[n]1c(C)cc3C)n1[n]2c(cc1C)C)(C)C)SC(C)(C)C(n1nc(cc1C)C)n1nc(cc1C)C
• Title of publication: Structure and physical properties of several pseudotetrahedral zinc complexes containing a new alkyl thiolate heteroscorpionate ligand
• Authors of publication: Hammes, Brian S.; Carrano, Carl J.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 19
• Pages of publication: 3304
• a: 8.7338 ± 0.0002 Å
• b: 14.671 ± 0.0005 Å
• c: 24.6109 ± 0.0006 Å
• α: 90°
• β: 96.225 ± 0.002°
• γ: 90°
• Cell volume: 3134.89 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0551
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for all reflections: 0.1173
• Weighted residual factors for significantly intense reflections: 0.1077
• Goodness-of-fit parameter for all reflections: 1.047
• Goodness-of-fit parameter for significantly intense reflections: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No