Information card for entry 7150932

Structure parameters

• Formula: C35 H31 N3 O2
• Calculated formula: C35 H31 N3 O2
• SMILES: O(c1cc(c(c2cnc3c(c2)ccc2ccc(nc32)c2nccc(c2)c2c(cc(OC)cc2C)C)c(c1)C)C)C
• Title of publication: Synthesis of aryl-substituted 2-pyridyl-1,10-phenanthrolines; a series of oriented terpyridine analogues
• Authors of publication: Klosterman, Jeremy K.; Linden, Anthony; Siegel, Jay S.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 15
• Pages of publication: 2755 - 2764
• a: 12.2155 ± 0.0003 Å
• b: 14.8014 ± 0.0004 Å
• c: 15.6657 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2832.46 ± 0.13 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0714
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No