Information card for entry 7150093

Structure parameters

• Formula: C18 H26 N5 O S2
• Calculated formula: C18 H26 N5 O S2
• SMILES: S1CCSCCN2Cc3c(N=N#N)c(CN(CC1)CCOCC2)ccc3
• Title of publication: Azidocryptands-synthesis, structure, and complexation properties.
• Authors of publication: Tönshoff, Christina; Merz, Klaus; Bucher, Götz
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 2
• Pages of publication: 303 - 308
• a: 8.321 ± 0.007 Å
• b: 9.079 ± 0.007 Å
• c: 14.321 ± 0.012 Å
• α: 101.75 ± 0.02°
• β: 101.706 ± 0.016°
• γ: 103.15 ± 0.02°
• Cell volume: 995.6 ± 1.4 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0682
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No