Information card for entry 4036033

Structure parameters

• Formula: C172.61 H190.31 N8
• Calculated formula: C172.598 H190.299 N8
• SMILES: n1c2C(=c3[nH]c(=C(c4nc(=C(c5[nH]c(C(=c1cc2)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc5)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc4)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc3)c1ccc(c2c(c(c(c(c2c2ccc(cc2)C(C)(C)C)c2ccc(cc2)C(C)(C)C)c2ccc(cc2)C2=c3[nH]c(=C(c4nc(=C(c5[nH]c(C(=c6nc2cc6)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)cc5)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)cc4)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)cc3)c2ccc(cc2)C(C)(C)C)c2ccc(cc2)C(C)(C)C)cc1
• Title of publication: Porphyrin-Hexaphenylbenzene Conjugates via Mixed Cyclotrimerization Reactions.
• Authors of publication: Martin, Max M.; Dill, Maximilian; Langer, Jens; Jux, Norbert
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 3
• Pages of publication: 1489 - 1499
• a: 21.1919 ± 0.0007 Å
• b: 21.4423 ± 0.0008 Å
• c: 24.3801 ± 0.0012 Å
• α: 64.385 ± 0.004°
• β: 66.879 ± 0.004°
• γ: 89.485 ± 0.003°
• Cell volume: 9012.9 ± 0.8 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.123
• Residual factor for significantly intense reflections: 0.0901
• Weighted residual factors for significantly intense reflections: 0.2212
• Weighted residual factors for all reflections included in the refinement: 0.2472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No