Information card for entry 7006934

Structure parameters

• Formula: C9 H14 N2 O2 S
• Calculated formula: C9 H14 N2 O2 S
• SMILES: c1(S(=O)(=O)NCCN)ccc(cc1)C
• Title of publication: Design of base metal extractants. Part 1. Inter-ligand hydrogen bonding in the assembly of pseudo-macrocyclic bis(aminosulfonamidato)M(II) complexes.
• Authors of publication: Squires, Clare; Baxter, Christopher W.; Campbell, John; Lindoy, Leonard F.; McNab, Hamish; Parkin, Andrew; Parsons, Simon; Tasker, Peter A.; Wei, Gang; White, David J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 16
• Pages of publication: 2026 - 2034
• a: 6.4295 ± 0.0017 Å
• b: 7.0606 ± 0.0019 Å
• c: 22.987 ± 0.006 Å
• α: 90°
• β: 90.097 ± 0.005°
• γ: 90°
• Cell volume: 1043.5 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No