Information card for entry 2017735

Structure parameters

• Chemical name: 5,15-bis[(4-butyl-2,3,5,6-tetrafluorophenyl)ethynyl]-10,20-dipropylporphyrin
• Formula: C50 H42 F8 N4
• Calculated formula: C50 H42 F8 N4
• SMILES: c12=C(c3ccc(C(=c4ccc(n4)C(=c4ccc(=C(c(n2)cc1)C#Cc1c(F)c(F)c(c(F)c1F)CCCC)[nH]4)CCC)C#Cc1c(F)c(F)c(c(F)c1F)CCCC)[nH]3)CCC
• Title of publication: Intermolecular π-stacking and F···F interactions of fluorine-substituted <i>meso</i>-alkynylporphyrin
• Authors of publication: Marushima, Yuta; Uchiumi, Yuri; Ogu, Kenichi; Hori, Akiko
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o406 - o409
• a: 4.7936 ± 0.0008 Å
• b: 23.483 ± 0.004 Å
• c: 17.628 ± 0.003 Å
• α: 90°
• β: 91.824 ± 0.002°
• γ: 90°
• Cell volume: 1983.3 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0808
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes