Information card for entry 7111141

Structure parameters

• Formula: C13 H13 N S3
• Calculated formula: C13 H13 N S3
• SMILES: c12cccc(CSCc3ccc(CSC1)s3)n2
• Title of publication: Thiophene S-binding of a conformationally constrained thiophenophane leading to the formation of a copper(i) coordination polymer
• Authors of publication: Hanton, Lyall R.; Turnbull, Julia M.; Richardson, Christopher; Robinson, Ward T.
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 24
• Pages of publication: 2465
• a: 10.768 ± 0.005 Å
• b: 15.464 ± 0.005 Å
• c: 15.529 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2585.8 ± 1.7 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No