Information card for entry 7051565

Structure parameters

• Formula: C30 H20 N6 S2
• Calculated formula: C30 H20 N6 S2
• SMILES: c1(c2cc(cc(n2)c2ncccc2)SSc2cc(c3ccccn3)nc(c2)c2ncccc2)ncccc1
• 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: 11.5557 ± 0.0004 Å
• b: 5.5221 ± 0.0002 Å
• c: 22.651 ± 0.0009 Å
• α: 90°
• β: 120.567 ± 0.0015°
• γ: 90°
• Cell volume: 1244.54 ± 0.08 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.1003
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for all reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections included in the refinement: 0.0465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0807
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No