Information card for entry 4121492

Structure parameters

• Formula: C80 H116 Cr2 N8
• Calculated formula: C80 H116 Cr2 N8
• SMILES: [Cr]1234([N](=[CH]2[CH]3=[N]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)N(C1=CN(C2CCCCC2)C2([N]3[Cr]5([N](=CC=[N]5c5c(cccc5C(C)C)C(C)C)c5c(cccc5C(C)C)C(C)C)[N](=C4C1=3)C1CCCCC1)CCCCC2)C1CCCCC1
• 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: 12.724 ± 0.0012 Å
• b: 15.622 ± 0.0016 Å
• c: 37.4 ± 0.004 Å
• α: 90°
• β: 99.11 ± 0.02°
• γ: 90°
• Cell volume: 7340.4 ± 1.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1023
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.1814
• Weighted residual factors for all reflections included in the refinement: 0.2285
• 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