Information card for entry 1507345

Structure parameters

• Chemical name: 2,7,12,17-tetraethyl-3,6,13,16-tetrakis(trifluoromethyl)porphycene
• Formula: C32 H26 F12 N4
• Calculated formula: C32 H26 F12 N4
• SMILES: c12c(c(c(c3c(c(c(=CC=c4c(c(c(=c5c(c(c(C=C1)n5)CC)C(F)(F)F)[nH]4)C(F)(F)F)CC)n3)CC)C(F)(F)F)[nH]2)C(F)(F)F)CC
• Title of publication: Synthesis, structure, and chemical property of the first fluorine-containing porphycene.
• Authors of publication: Hayashi, Takashi; Nakashima, Yuji; Ito, Kazuyuki; Ikegami, Takahiro; Aritome, Isao; Suzuki, Akihiro; Hisaeda, Yoshio
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 16
• Pages of publication: 2845 - 2848
• a: 22.7324 ± 0.0015 Å
• b: 9.6336 ± 0.0006 Å
• c: 26.7417 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5856.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0943
• Residual factor for significantly intense reflections: 0.0723
• Weighted residual factors for significantly intense reflections: 0.1424
• Weighted residual factors for all reflections included in the refinement: 0.1522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.196
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No