Information card for entry 4127822

Structure parameters

• Formula: C11 H12 N4
• Calculated formula: C11 H12 N4
• SMILES: n12nnnc1CCc1c(CC2)cccc1
• Title of publication: Two-Carbon Ring Expansion of 1-Indanones via Insertion of Ethylene into Carbon-Carbon Bonds.
• Authors of publication: Xia, Ying; Ochi, Shusuke; Dong, Guangbin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 33
• Pages of publication: 13038 - 13042
• a: 9.0087 ± 0.0007 Å
• b: 12.5422 ± 0.001 Å
• c: 9.4589 ± 0.0007 Å
• α: 90°
• β: 110.777 ± 0.002°
• γ: 90°
• Cell volume: 999.25 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No