Information card for entry 7009490

Structure parameters

• Formula: C7 H12 N4 O S
• Calculated formula: C7 H12 N4 O S
• Title of publication: Inter-ligand reactions: in situ formation of new polydentate ligands
• Authors of publication: Coxall, Robert A.; Harris, Steven G.; Henderson, David K.; Parsons, Simon; Tasker, Peter A.; Winpenny, Richard E. P.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 14
• Pages of publication: 2349
• a: 7.789 ± 0.003 Å
• b: 7.043 ± 0.002 Å
• c: 17.452 ± 0.008 Å
• α: 90°
• β: 93.36 ± 0.04°
• γ: 90°
• Cell volume: 955.7 ± 0.6 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 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: 0.0817
• Residual factor for significantly intense reflections: 0.0758
• Weighted residual factors for significantly intense reflections: 0.2155
• Weighted residual factors for all reflections included in the refinement: 0.2224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No