Information card for entry 7107614

Structure parameters

• Common name: 8,9,13,14,22,23,27,28-octaethyl-11-methoxy-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-methoxy-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: C46 H58 N6 O2
• Calculated formula: C46 H58 N6 O2
• SMILES: c12c3c(c(c(C(c4c(c(c(c5cccc(c6c(c(c(=Cc7c(c(c(c(ccc1)n2)n7)CC)CC)[nH]6)CC)CC)n5)[nH]4)CC)CC)OC)[nH]3)CC)CC.CO
• 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: 10.338 ± 0.002 Å
• b: 16.272 ± 0.003 Å
• c: 24.88 ± 0.005 Å
• α: 90°
• β: 97.34 ± 0.003°
• γ: 90°
• Cell volume: 4151 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0856
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1532
• Weighted residual factors for all reflections included in the refinement: 0.1756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No