Information card for entry 4036032

Structure parameters

• Formula: C309 H332 N12 Ni3
• Calculated formula: C309 H332 N12 Ni3
• 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: 13.707 ± 0.0005 Å
• b: 30.1449 ± 0.0013 Å
• c: 33.1513 ± 0.0013 Å
• α: 102.076 ± 0.003°
• β: 95.259 ± 0.003°
• γ: 100.812 ± 0.003°
• Cell volume: 13034.3 ± 0.9 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1655
• Residual factor for significantly intense reflections: 0.1133
• Weighted residual factors for significantly intense reflections: 0.2996
• Weighted residual factors for all reflections included in the refinement: 0.354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No