Information card for entry 7107613

Structure parameters

• Common name: 8,9,13,14,22,23,27,28-octaethyl-4,18,29,30,32,33-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-4,18,29,30,32,33-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: C44 H50 N6
• Calculated formula: C44 H50 N6
• SMILES: c12c(c(c(=Cc3c(c(c(c4cncc(c4)c4c(c(c(=Cc5c(c(c(c6cncc1c6)[nH]5)CC)CC)n4)CC)CC)[nH]3)CC)CC)n2)CC)CC
• 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: 13.435 ± 0.003 Å
• b: 18.486 ± 0.003 Å
• c: 16.141 ± 0.003 Å
• α: 90°
• β: 108.757 ± 0.002°
• γ: 90°
• Cell volume: 3795.9 ± 1.3 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: 0.0653
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 0.869
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No