Information card for entry 7107615

Structure parameters

• Common name: 8,9,13,14,22,23,27,28-octaethyl-11-cyano-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),3,5,7,9,12,14,16(31),17,19,21(30), 22,24,26- pentadecaene
• Chemical name: 8,9,13,14,22,23,27,28-octaethyl-11-cyano-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),3,5,7,9,12,14,16(31),17,19,21(30), 22,24,26-pentadecaene
• Formula: C47 H57 Cl2 N7 O
• Calculated formula: C47 H57 Cl2 N7 O
• 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: 11.025 ± 0.003 Å
• b: 14.059 ± 0.004 Å
• c: 15.43 ± 0.004 Å
• α: 71.589 ± 0.004°
• β: 86.948 ± 0.004°
• γ: 77.737 ± 0.004°
• Cell volume: 2217.2 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.128
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1524
• Weighted residual factors for all reflections included in the refinement: 0.195
• Goodness-of-fit parameter for all reflections included in the refinement: 0.856
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No