Information card for entry 4129407

Structure parameters

• Formula: C27 H36 N3 O
• Calculated formula: C27 H36 N3 O
• SMILES: O=[N]=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: N-heterocyclic carbene nitric oxide radicals.
• Authors of publication: Park, Junbeom; Song, Hayoung; Kim, Youngsuk; Eun, Bit; Kim, Yonghwi; Bae, Dae Young; Park, Sungho; Rhee, Young Min; Kim, Won Jong; Kim, Kimoon; Lee, Eunsung
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 14
• Pages of publication: 4642 - 4645
• a: 19.1583 ± 0.0019 Å
• b: 13.2632 ± 0.0012 Å
• c: 20.363 ± 0.002 Å
• α: 90°
• β: 104.173 ± 0.003°
• γ: 90°
• Cell volume: 5016.7 ± 0.8 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1619
• Residual factor for significantly intense reflections: 0.137
• Weighted residual factors for significantly intense reflections: 0.3462
• Weighted residual factors for all reflections included in the refinement: 0.3564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No