Information card for entry 1502193

Structure parameters

• Formula: C67 H48 Cl3 N5 Ni O4
• Calculated formula: C67 H48 Cl3 N5 Ni O4
• SMILES: [Ni]123n4c5c6cc7c8cc(OC)ccc8c8ccc(OC)cc8c7cc6c4C(=c4[n]3c(C(=c3n1c(=C(c1ccc(cc1)C)c1[n]2c(=C5c2ccc(cc2)C)cc1)cc3N(=O)=O)c1ccc(cc1)C)cc4)c1ccc(C)cc1.ClC(Cl)Cl
• Title of publication: Triphenylene-fused porphyrins.
• Authors of publication: Jiang, Lin; Engle, James T.; Sirk, Laura; Hartley, C. Scott; Ziegler, Christopher J.; Wang, Hong
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 12
• Pages of publication: 3020 - 3023
• a: 13.2069 ± 0.0007 Å
• b: 14.6494 ± 0.0007 Å
• c: 15.7541 ± 0.0009 Å
• α: 72.654 ± 0.004°
• β: 76.898 ± 0.004°
• γ: 64.857 ± 0.004°
• Cell volume: 2616 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1192
• Residual factor for significantly intense reflections: 0.0899
• Weighted residual factors for significantly intense reflections: 0.2263
• Weighted residual factors for all reflections included in the refinement: 0.2462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.598
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No