Information card for entry 2229724

Structure parameters

• Chemical name: <i>meso</i>-[5,10,15,20-Tetrakis(4-cyanophenyl)porphyrinato]zinc
• Formula: C48 H24 N8 Zn
• Calculated formula: C48 H24 N8 Zn
• SMILES: [Zn]123n4c5=C(c6ccc(=C(c7ccc(n17)C(=c1ccc(C(=c4cc5)c4ccc(cc4)C#N)[n]21)c1ccc(cc1)C#N)c1ccc(cc1)C#N)[n]36)c1ccc(cc1)C#N
• Title of publication: <i>meso</i>-[5,10,15,20-Tetrakis(4-cyanophenyl)porphyrinato]zinc
• Authors of publication: Dong, Shuai; Jiang, Jianzhuang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: m431
• a: 9.7373 ± 0.001 Å
• b: 9.4468 ± 0.001 Å
• c: 21.28 ± 0.002 Å
• α: 90°
• β: 101.229 ± 0.002°
• γ: 90°
• Cell volume: 1920 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.0536
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes