Information card for entry 1505354

Structure parameters

• Formula: C51 H33 N5
• Calculated formula: C51 H33 N5
• SMILES: c12c3c(cn2)=C(c2ccc(C(=c4ccc(C(=c5ccc(=C1c1ccccc1)[nH]5)c1ccccc1)n4)c1ccccc1)n2C(=N3)c1ccccc1)c1ccccc1
• 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: 7.7674 ± 0.0005 Å
• b: 26.8846 ± 0.0017 Å
• c: 17.828 ± 0.0011 Å
• α: 90°
• β: 99.531 ± 0.002°
• γ: 90°
• Cell volume: 3671.5 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• 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: 0.1211
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No