Information card for entry 7111565

Structure parameters

• Formula: C46 H40 N2
• Calculated formula: C46 H40 N2
• SMILES: n1ccc(C#Cc2c(C#C[C@H](c3ccc(cc3)[C@@H](C(C)(C)C)C#Cc3ccccc3C#Cc3ccncc3)C(C)(C)C)cccc2)cc1
• Title of publication: Synthesis of 4,5-diheteroarylphenanthrenes and their dinuclear ruthenium(ii) bis(2,2′:6′,2″-terpyridine) complexes possessing severe helical twists
• Authors of publication: Wen, Bo; Petersen, Jeffrey L.; Wang, Kung K.
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 11
• Pages of publication: 1938 - 1940
• a: 12.4736 ± 0.0007 Å
• b: 5.9821 ± 0.0003 Å
• c: 24.7092 ± 0.0014 Å
• α: 90°
• β: 100.789 ± 0.001°
• γ: 90°
• Cell volume: 1811.17 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0795
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1552
• Weighted residual factors for all reflections included in the refinement: 0.1768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No