Information card for entry 4121491

Structure parameters

• Formula: C102 H158 Cr2 N10 O2
• Calculated formula: C94 H138 Cr2 N10
• SMILES: C1C=[N](c2c(cccc2C(C)C)C(C)C)[Cr]2([N]=1c1c(cccc1C(C)C)C(C)C)N(C1CCCCC1)c1c(n(C3CCCCC3)c3c4N(C5CCCCC5)[Cr]5([N](=CC=[N]5c5c(cccc5C(C)C)C(C)C)c5c(cccc5C(C)C)C(C)C)N(C5CCCCC5)c4n(C4CCCCC4)c13)N2C1CCCCC1
• 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: 29.418 ± 0.009 Å
• b: 13.005 ± 0.004 Å
• c: 27.439 ± 0.013 Å
• α: 90°
• β: 112.616 ± 0.005°
• γ: 90°
• Cell volume: 9690 ± 6 ų
• Cell temperature: 195 ± 2 K
• Ambient diffraction temperature: 195 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1782
• Residual factor for significantly intense reflections: 0.0831
• Weighted residual factors for significantly intense reflections: 0.1595
• Weighted residual factors for all reflections included in the refinement: 0.1947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No