Information card for entry 7004748

Structure parameters

• Formula: C19 H12 Br N3 S
• Calculated formula: C19 H12 Br N3 S
• SMILES: Brc1cc(sc1)c1cc(nc(c1)c1ncccc1)c1ncccc1
• Title of publication: Wiring terpyridine: approaches to alkynylthienyl 2,2′:6′,2″-terpyridines
• Authors of publication: Constable, Edwin C.; Figgemeier, Egbert; Housecroft, Catherine E.; Kokatam, Swarna Latha; Medlycott, Elaine A.; Neuburger, Markus; Schaffner, Silvia; Zampese, Jennifer A.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 47
• Pages of publication: 6752 - 6762
• a: 10.0546 ± 0.0001 Å
• b: 8.7837 ± 0.0001 Å
• c: 18.2893 ± 0.0002 Å
• α: 90°
• β: 97.1365 ± 0.0008°
• γ: 90°
• Cell volume: 1602.74 ± 0.03 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0301
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for all reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0239
• Weighted residual factors for all reflections included in the refinement: 0.0239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0852
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No