Information card for entry 4108612

Structure parameters

• Formula: C26 H24 N2 O2
• Calculated formula: C26 H24 N2 O2
• SMILES: c12ccccc2CCc2c([C@@H]1[C@@H]1c3c(CCc4c1nc(o4)C)cccc3)nc(o2)C
• Title of publication: N-Heterocyclic Superelectrophiles and Evidence for Single Electron Transfer Chemistry
• Authors of publication: Kiran Kumar Solingapuram Sai; Matthew J. Tokarz; Andrew P. Malunchuk; Chong Zheng; Thomas M. Gilbert; Douglas A. Klumpp
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 14388 - 14389
• a: 8.3693 ± 0.0004 Å
• b: 8.3693 ± 0.0004 Å
• c: 28.955 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2028.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.182
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No