Information card for entry 1505355

Structure parameters

• Formula: C54 H41 N5
• Calculated formula: C54 H41 N5
• SMILES: c1c(c(c(cc1C)C)/C=N/c1c2cnc1=C(c1ccccc1)c1ccc(C(=c3ccc(C(c4ccccc4)=c4ccc(=C2c2ccccc2)[nH]4)n3)c2ccccc2)[nH]1)C
• Title of publication: Synthesis and isomerization of imino-fused N-confused porphyrin.
• Authors of publication: Kashiwagi, Norimasa; Akeda, Takeshi; Morimoto, Tatsuki; Ishizuka, Tomoya; Furuta, Hiroyuki
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 9
• Pages of publication: 1733 - 1736
• a: 11.677 ± 0.002 Å
• b: 12.549 ± 0.002 Å
• c: 15.744 ± 0.003 Å
• α: 89.721 ± 0.004°
• β: 70.098 ± 0.005°
• γ: 71.093 ± 0.004°
• Cell volume: 2037.7 ± 0.6 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2292
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1736
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No