Information card for entry 4114771

Structure parameters

• Chemical name: 4,7-bis(4'dihexylaminostyryl)-12,15-di-4''nitrostyryl[2.2]paracyclophane
• Formula: C72 H88 N4 O4
• Calculated formula: C72 H88 N4 O4
• SMILES: N(=O)(=O)c1ccc(cc1)/C=C/c1cc2c(/C=C/c3ccc(N(=O)=O)cc3)cc1CCc1cc(/C=C/c3ccc(N(CCCCCC)CCCCCC)cc3)c(cc1/C=C/c1ccc(N(CCCCCC)CCCCCC)cc1)CC2
• 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: 10.201 ± 0.003 Å
• b: 12.508 ± 0.004 Å
• c: 24.779 ± 0.008 Å
• α: 101.804 ± 0.006°
• β: 97.221 ± 0.006°
• γ: 96.463 ± 0.007°
• Cell volume: 3039 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1934
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections: 0.1859
• Weighted residual factors for significantly intense reflections: 0.1619
• Goodness-of-fit parameter for all reflections: 1.055
• Goodness-of-fit parameter for significantly intense reflections: 1.654
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No