Information card for entry 7034850

Structure parameters

• Formula: C24 H17 N3
• Calculated formula: C24 H17 N3
• SMILES: n1ccccc1c1nc(cc(c1)C#Cc1ccc(cc1)C)c1ncccc1
• Title of publication: Alkyne substituted mononuclear photocatalysts based on [RuCl(bpy)(tpy)](.).
• Authors of publication: Davidson, Ross J.; Wilson, Lucy E.; Duckworth, Andrew R.; Yufit, Dmitry S.; Beeby, Andrew; Low, Paul J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 25
• Pages of publication: 11368 - 11379
• a: 4.7572 ± 0.0004 Å
• b: 19.9132 ± 0.0017 Å
• c: 18.6841 ± 0.0016 Å
• α: 90°
• β: 91.698 ± 0.003°
• γ: 90°
• Cell volume: 1769.2 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1277
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.1651
• Weighted residual factors for all reflections included in the refinement: 0.1865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No