Information card for entry 4114770

Structure parameters

• Chemical name: 4,7,12,15-tetra(4'-dihexylaminostyryl)[2.2]paracyclophane
• Formula: C96 H140 N4
• Calculated formula: C96 H140 N4
• SMILES: N(c1ccc(cc1)/C=C/c1cc2c(cc1CCc1cc(/C=C/c3ccc(N(CCCCCC)CCCCCC)cc3)c(cc1/C=C/c1ccc(N(CCCCCC)CCCCCC)cc1)CC2)/C=C/c1ccc(N(CCCCCC)CCCCCC)cc1)(CCCCCC)CCCCCC
• Title of publication: Synthesis, Characterization, and Spectroscopy of 4,7,12,15-[2.2]Paracyclophane Containing Donor and Acceptor Groups: Impact of Substitution Patterns on Through-Space Charge Transfer
• Authors of publication: Glenn P. Bartholomew; Guillermo C. Bazan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 5183 - 5196
• a: 31.858 ± 0.003 Å
• b: 16.2284 ± 0.0013 Å
• c: 21.78 ± 0.002 Å
• α: 90°
• β: 131.118 ± 0.001°
• γ: 90°
• Cell volume: 8483.1 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.165
• Residual factor for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections: 0.2678
• Weighted residual factors for significantly intense reflections: 0.2375
• Goodness-of-fit parameter for all reflections: 2.343
• Goodness-of-fit parameter for significantly intense reflections: 3.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No