Information card for entry 7051563

Structure parameters

• Formula: C36 H29 N3 O2 S
• Calculated formula: C36 H29 N3 O2 S
• 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: 60.749 ± 0.002 Å
• b: 4.9282 ± 0.0001 Å
• c: 19.1272 ± 0.0007 Å
• α: 90°
• β: 95.986 ± 0.0011°
• γ: 90°
• Cell volume: 5695.1 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0575
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for all reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0365
• Weighted residual factors for all reflections included in the refinement: 0.0365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No