Information card for entry 2228563

Structure parameters

• Chemical name: 1,4-Bis(2,2':6',2''-terpyridin-4'-yl)benzene
• Formula: C36 H24 N6
• Calculated formula: C36 H24 N6
• SMILES: n1ccccc1c1nc(cc(c1)c1ccc(cc1)c1cc(nc(c1)c1ncccc1)c1ncccc1)c1ncccc1
• Title of publication: 1,4-Bis(2,2':6',2''-terpyridin-4'-yl)benzene
• Authors of publication: Fernandes, José A.; Almeida Paz, Filipe A.; Lima, Patrícia P.; Alves Jr, Severino; Carlos, Luís D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3241 - o3242
• a: 9.8493 ± 0.0002 Å
• b: 10.0626 ± 0.0002 Å
• c: 26.0488 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2581.69 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes