Information card for entry 4033824

Structure parameters

• Formula: C10 H24 Cl2 N2 S2
• Calculated formula: C10 H24 Cl2 N2 S2
• SMILES: C1C[NH2+]CCC[NH2+]CCSCCCS1.[Cl-].[Cl-]
• Title of publication: Synthesis, Characterization, and Copper(II) Chelates of 1,11-Dithia-4,8-diazacyclotetradecane.
• Authors of publication: Taschner, Ian S.; Walker, Tia L.; DeHaan, Hunter S.; Schrage, Briana R.; Ziegler, Christopher J.; Taschner, Michael J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 17
• Pages of publication: 11091 - 11102
• a: 8.8079 ± 0.0007 Å
• b: 10.9869 ± 0.001 Å
• c: 31.112 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3010.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No