Information card for entry 7238080

Structure parameters

• Formula: C20 H21 N3
• Calculated formula: C20 H21 N3
• Title of publication: The occurrence of through-bond orbital interactions in an α,ω donor‒acceptor substituted bi(cyclohexylidene) and bi(cyclohexyl). X-Ray diffraction, UV‒Vis absorption and photoelectron spectroscopy, ab initio SCF-MO and natural bond orbital analyses†
• Authors of publication: Oosterbaan, Wibren D.; Havenith, Remco W. A.; van Walree, Cornelis A.; Jenneskens, Leonardus W.; Gleiter, Rolf; Kooijman, Huub; Spek, Anthony L.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2001
• Journal issue: 7
• Pages of publication: 1066
• a: 7.0681 ± 0.0012 Å
• b: 11.9013 ± 0.0012 Å
• c: 9.3556 ± 0.0012 Å
• α: 90°
• β: 90.931 ± 0.007°
• γ: 90°
• Cell volume: 786.89 ± 0.19 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 K
• Number of distinct elements: 3
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No