Information card for entry 4506957

Structure parameters

• Common name: 3,8-bis-perfluorobuytl-1,10-phenanthroline
• Formula: C21 H7 Cl3 F18 N2
• Calculated formula: C21 H7 Cl3 F18 N2
• SMILES: ClC(Cl)Cl.FC(F)(C(F)(F)C(F)(F)F)C(F)(F)c1cnc2c(ccc3cc(cnc23)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
• Title of publication: Strengthening π‒π Interactions While Suppressing Csp2‒H···π (T-Shaped) Interactions via Perfluoroalkylation: A Crystallographic and Computational Study That Supports the Beneficial Formation of 1-D π‒π Stacked Aromatic Materials
• Authors of publication: Sun, Haoran; Tottempudi, Usha K.; Mottishaw, Jeffery D.; Basa, Prem N.; Putta, Anjaneyulu; Sykes, Andrew G.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 11
• Pages of publication: 5655
• a: 10.0692 ± 0.0019 Å
• b: 10.54 ± 0.002 Å
• c: 23.903 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2536.8 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.1441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No