Information card for entry 2005775

Structure parameters

• Formula: C16 H18 N2 O2 S3
• Calculated formula: C16 H18 N2 O2 S3
• SMILES: O=C(c1cccs1)N1CCSCCN(CC1)C(=O)c1cccs1
• Title of publication: 4,7-Bis(2-thiophenoyl)-1-thia-4,7-diazacyclononane
• Authors of publication: Blake, A. J.; Danks, J. P.; Parsons, S.; Schröder, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 3062 - 3064
• a: 10.246 ± 0.003 Å
• b: 16.104 ± 0.005 Å
• c: 10.462 ± 0.005 Å
• α: 90°
• β: 106.94 ± 0.02°
• γ: 90°
• Cell volume: 1651.3 ± 1.1 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 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: 0.0445
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for all reflections: 0.0895
• Weighted residual factors for significantly intense reflections: 0.0746
• Goodness-of-fit parameter for all reflections: 1.073
• Goodness-of-fit parameter for significantly intense reflections: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No