Information card for entry 4121493

Structure parameters

• Formula: C42 H68 N6
• Calculated formula: C42 H68 N6
• SMILES: C1C(/N=C2/C(NC3CCCCC3)=C3C(=C(C(=N\C4CCCCC4)\N3C3CCCCC3)NC3CCCCC3)N2C2CCCCC2)CCCC1
• Title of publication: Chromium mediated reductive coupling of isonitrile forms unusual heterocycles.
• Authors of publication: Shen, Jingmei; Yap, Glenn P. A.; Theopold, Klaus H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 9
• Pages of publication: 3382 - 3384
• a: 13.796 ± 0.007 Å
• b: 9.955 ± 0.005 Å
• c: 18.18 ± 0.007 Å
• α: 90°
• β: 129.66 ± 0.02°
• γ: 90°
• Cell volume: 1922.2 ± 1.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1435
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No