Information card for entry 4079362

Structure parameters

• Common name: in manuscript 4a
• Formula: C24 H46 Br2 Cu2 N4 P2
• Calculated formula: C24 H46 Br2 Cu2 N4 P2
• SMILES: [Cu](Br)([P](C(C)(C)C)(C(C)(C)C)N1C(=[Cu]2Br)N(C=C1)C)=C1N([P]2(C(C)(C)C)C(C)(C)C)C=CN1C
• 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: 11.7472 ± 0.0007 Å
• b: 19.789 ± 0.0011 Å
• c: 14.3583 ± 0.0008 Å
• α: 90°
• β: 109.438 ± 0.001°
• γ: 90°
• Cell volume: 3147.6 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No