Information card for entry 7107616

Structure parameters

• Common name: 8,9,13,14,22,23,27,28-octaethyl-11,25-dicyano-29,30,31,32,33, 34-hexaaza-heptacyclo(24,2,1,12,6,17,10,112,15,116,20,121,24) tetratriaconta-1(28),2(34),3,5,7(33),8,10,12,14,16(31),17,19, 21(30),22,24,26-hexadecaene
• Chemical name: 8,9,13,14,22,23,27,28-octaethyl-11,25-dicyano-29,30,31,32,33, 34-hexaaza-heptacyclo(24,2,1,12,6,17,10,112,15,116,20,121,24) tetratriaconta-1(28),2(34),3,5,7(33),8,10,12,14,16(31),17,19, 21(30),22,24,26-hexadecaene
• Formula: C46 H48 N8
• Calculated formula: C46 H48 N8
• Title of publication: Highly reactive meso-like positions of dipyrihexaphyrin
• Authors of publication: Jun-ichiro Setsune; Kyohei Yamato
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 4447
• a: 17.11 ± 0.004 Å
• b: 10.863 ± 0.002 Å
• c: 22.611 ± 0.005 Å
• α: 90°
• β: 105.459 ± 0.003°
• γ: 90°
• Cell volume: 4050.6 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0675
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No