Information card for entry 7009848

Structure parameters

• Formula: C14 H21 Cl N4 S Zn
• Calculated formula: C14 H21 Cl N4 S Zn
• SMILES: [Zn]12(Cl)SC(C(n3[n]1c(cc3C)C)n1[n]2c(C)cc1C)(C)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: 9.905 ± 0.002 Å
• b: 13.758 ± 0.002 Å
• c: 14.787 ± 0.003 Å
• α: 67.815 ± 0.012°
• β: 87.213 ± 0.014°
• γ: 71.473 ± 0.014°
• Cell volume: 1763.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0488
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for all reflections: 0.1035
• Weighted residual factors for significantly intense reflections: 0.094
• Goodness-of-fit parameter for all reflections: 1.059
• Goodness-of-fit parameter for significantly intense reflections: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No