Information card for entry 1552986

Structure parameters

• Formula: C46 H70 Br6 N2
• Calculated formula: C46 H70 Br6 N2
• SMILES: C1(C#CC2C(CC([N+]=2c2c(cccc2C(C)C)C(C)C)(C)C)(CC)CC)C(CC([N+]=1c1c(cccc1C(C)C)C(C)C)(C)C)(CC)CC.[Br-](Br)Br.Br[Br-]Br
• Title of publication: Singlet carbenes as mimics for transition metals: synthesis of an air stable organic mixed valence compound [M2(C2)+˙; M = cyclic(alkyl)(amino)carbene]
• Authors of publication: Jin, Liqun; Melaimi, Mohand; Liu, Liu; Bertrand, Guy
• Journal of publication: Org. Chem. Front.
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 4
• Pages of publication: 351
• a: 14.2658 ± 0.0009 Å
• b: 19.7423 ± 0.0012 Å
• c: 17.2861 ± 0.0013 Å
• α: 90°
• β: 104.823 ± 0.002°
• γ: 90°
• Cell volume: 4706.4 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0425
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.0565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No