Information card for entry 2018154

Structure parameters

• Chemical name: Bis(<i>tert</i>-butyl isocyanide-κ<i>C</i>)[4-fluoro-<i>N</i>-({2-[<i>N</i>-(4-fluorophenyl)carboximidoyl]cyclopenta-2,4-dien-1-ylidene}methyl)anilinido-κ^2^<i>N</i>,<i>N</i>']copper(I)
• Formula: C29 H31 Cu F2 N4
• Calculated formula: C29 H31 Cu F2 N4
• SMILES: [Cu]1(N(C=C2C=CC=C2C=[N]1c1ccc(F)cc1)c1ccc(F)cc1)(C#[N]C(C)(C)C)C#[N]C(C)(C)C
• Title of publication: Bis(<i>tert</i>-butyl isocyanide-κ<i>C</i>)[4-fluoro-<i>N</i>-({2-[<i>N</i>-(4-fluorophenyl)carboximidoyl]cyclopenta-2,4-dien-1-ylidene}methyl)anilinido-κ^2^<i>N</i>,<i>N</i>']copper(I)
• Authors of publication: Willcocks, Alexander M.; Johnson, Andrew L.; Raithby, Paul R.; Schiffers, Stefanie; Warren, John E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: m215 - m217
• a: 13.943 ± 0.004 Å
• b: 9.24 ± 0.002 Å
• c: 21.642 ± 0.005 Å
• α: 90°
• β: 97.462 ± 0.005°
• γ: 90°
• Cell volume: 2764.6 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections included in the refinement: 0.1648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.6939 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes