Information card for entry 4079361

Structure parameters

• Common name: in manuscript 3
• Formula: C30 H58 Cu F6 N4 P3
• Calculated formula: C30 H58 Cu F6 N4 P3
• SMILES: [Cu](=C1N(P(C(C)(C)C)C(C)(C)C)C=CN1C(C)(C)C)=C1N(P(C(C)(C)C)C(C)(C)C)C=CN1C(C)(C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Synthesis and Structures of Copper(I) Complexes with Phosphino-Functionalized N-Heterocyclic Carbenes (NHCP) and Bis-N-Heterocyclic Carbenes (Bis-NHC)
• Authors of publication: Kühnel, Erik; Shishkov, Igor V.; Rominger, Frank; Oeser, Thomas; Hofmann, Peter
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 22
• Pages of publication: 8000
• a: 10.3816 ± 0.0007 Å
• b: 15.9198 ± 0.0011 Å
• c: 23.8645 ± 0.0017 Å
• α: 90°
• β: 91.222 ± 0.002°
• γ: 90°
• Cell volume: 3943.3 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.1005
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.1748
• Weighted residual factors for all reflections included in the refinement: 0.1892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No