Information card for entry 4126557

Structure parameters

• Common name: DAC-Benzene
• Formula: C30 H34 N2 O2
• Calculated formula: C30 H34 N2 O2
• SMILES: O=C1N(c2c(cc(cc2C)C)C)C2(N(c3c(cc(cc3C)C)C)C(=O)C1(C)C)C=CC=CC=C2
• Title of publication: Photochemically Switching Diamidocarbene Spin States Leads to Reversible Büchner Ring Expansions.
• Authors of publication: Perera, Tharushi A.; Reinheimer, Eric W.; Hudnall, Todd W.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 8.516 ± 0.0002 Å
• b: 20.1012 ± 0.0005 Å
• c: 14.0241 ± 0.0004 Å
• α: 90°
• β: 94.461 ± 0.002°
• γ: 90°
• Cell volume: 2393.4 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0547
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No