Information card for entry 4066688

Structure parameters

• Formula: C27 H36 I4 N2
• Calculated formula: C27 H36 I4 N2
• SMILES: Ic1n(cc[n+]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.I[I-]I
• Title of publication: Unexpected C(carbene)-X (X: I, Br, Cl) Reductive Elimination From N-Heterocyclic Carbene Copper Halide Complexes Under Oxidative Conditions.
• Authors of publication: Lin, Bo-Lin; Kang, Peng; Stack, T Daniel P
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 17
• Pages of publication: 3683 - 3685
• a: 10.0574 ± 0.0003 Å
• b: 10.0847 ± 0.0002 Å
• c: 16.5285 ± 0.0004 Å
• α: 89.812 ± 0.002°
• β: 72.816 ± 0.002°
• γ: 77.802 ± 0.001°
• Cell volume: 1562.28 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No