Information card for entry 2008867

Structure parameters

• Chemical name: 1,4,7,10-Tetraoxacyclododecane‒acetone thiosemicarbazone (1/2)
• Formula: C16 H34 N6 O4 S2
• Calculated formula: C16 H34 N6 O4 S2
• SMILES: C1COCCOCCOCCO1.NC(=S)NN=C(C)C.NC(=S)NN=C(C)C
• Title of publication: 1,4,7,10-Tetraoxacyclododecane‒acetone thiosemicarbazone (1/2)
• Authors of publication: Moers, Oliver; Wijaya, Karna; Jones, Peter G.; Blaschette, Armand
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 9
• Pages of publication: 1542 - 1545
• a: 7.847 ± 0.003 Å
• b: 8.594 ± 0.003 Å
• c: 9.867 ± 0.003 Å
• α: 115.612 ± 0.014°
• β: 98.079 ± 0.015°
• γ: 104.033 ± 0.016°
• Cell volume: 558.8 ± 0.4 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes