Information card for entry 4126624

Structure parameters

• Formula: C54 H72 Cl N7
• Calculated formula: C54 H72 Cl N7
• SMILES: [Cl-].n1(c([n+](cc1)c1c(cccc1C(C)C)C(C)C)/N=N/N=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Triazenyl Radicals Stabilized by N-Heterocyclic Carbenes.
• Authors of publication: Back, Jisu; Park, Junbeom; Kim, Youngsuk; Kang, Haneol; Kim, Yonghwi; Park, Moon Jeong; Kim, Kimoon; Lee, Eunsung
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 12.473 ± 0.002 Å
• b: 32.135 ± 0.006 Å
• c: 25.904 ± 0.005 Å
• α: 90°
• β: 96.21 ± 0.03°
• γ: 90°
• Cell volume: 10322 ± 3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.1446
• Residual factor for significantly intense reflections: 0.0836
• Weighted residual factors for significantly intense reflections: 0.2271
• Weighted residual factors for all reflections included in the refinement: 0.2663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No