Information card for entry 7051564

Structure parameters

• Formula: C16 H13 Cl2 N3 S
• Calculated formula: C16 H13 Cl2 N3 S
• SMILES: c1cccc(n1)C1=CC(=S)C=C(c2ccccn2)N1.C(Cl)Cl
• Title of publication: 2,2′:6′,2″-Terpyridine-4′(1′H)-thione: a missing link in metallosupramolecular chemistry
• Authors of publication: Constable, Edwin C.; Hermann, B. A.; Housecroft, Catherine E.; Neuburger, Markus; Schaffner, Silvia; Scherer, Lukas J.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2005
• Journal volume: 29
• Journal issue: 11
• Pages of publication: 1475
• a: 7.8119 ± 0.0003 Å
• b: 17.828 ± 0.0006 Å
• c: 11.3151 ± 0.0005 Å
• α: 90°
• β: 92.703 ± 0.002°
• γ: 90°
• Cell volume: 1574.11 ± 0.11 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0829
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for all reflections: 0.0886
• Weighted residual factors for significantly intense reflections: 0.0372
• Weighted residual factors for all reflections included in the refinement: 0.0372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1341
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No