Information card for entry 7114088

Structure parameters

• Formula: C18 H38 Cl2 N4 O8 S2
• Calculated formula: C18 H38 Cl2 N4 O8 S2
• SMILES: C1CSCCN2CC[NH+]1CCCN1CCSCC[NH+](CC1)CCC2.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Synthesis and structure of a new macrotricyclic ligand that encapsulates lithium and transition metal ions
• Authors of publication: Barclay, Tosha M.; McAuley, Alex; Subramanian, S.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 2
• Pages of publication: 170
• a: 7.408 ± 0.002 Å
• b: 16.534 ± 0.005 Å
• c: 10.412 ± 0.003 Å
• α: 90°
• β: 97.364 ± 0.006°
• γ: 90°
• Cell volume: 1264.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0999
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No