Information card for entry 2017736

Structure parameters

• Chemical name: 5,15-bis[(4-butylphenyl)ethynyl]-10,20-dipropylporphyrin
• Formula: C50 H50 N4
• Calculated formula: C50 H50 N4
• SMILES: c1cc2=C(c3ccc(C(=c4ccc(n4)C(=c4ccc(=C(c1n2)C#Cc1ccc(CCCC)cc1)[nH]4)CCC)C#Cc1ccc(cc1)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: 33.613 ± 0.003 Å
• b: 5.2845 ± 0.0005 Å
• c: 23.152 ± 0.002 Å
• α: 90°
• β: 111.252 ± 0.001°
• γ: 90°
• Cell volume: 3832.8 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes