Information card for entry 4083136

Structure parameters

• Formula: C42 H36 B Cu F4 Fe N4 O2 P2
• Calculated formula: C42 H36 B Cu F4 Fe N4 O2 P2
• SMILES: [Cu]12([P](c3ccccc3)(c3ccccc3)[c]34[Fe]56789%10%11([c]%12([cH]5[cH]6[cH]7[cH]8%12)[P]1(c1ccccc1)c1ccccc1)[cH]3[cH]9[cH]%10[cH]4%11)[O]=C1N(C(=O)N(c3ncc[n]2c13)C)C.[B](F)(F)(F)[F-]
• Title of publication: Electrochemical Evidence for Hemilabile Coordination of 1,3-Dimethyllumazine to [1,1′-Bis(diorganophosphino)ferrocene]copper(I)
• Authors of publication: Jana, Rajkumar; Sarkar, Biprajit; Strobel, Sabine; Mobin, Shaikh M.; Kaim, Wolfgang; Fiedler, Jan
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 18
• Pages of publication: 4784
• a: 12.157 ± 0.0013 Å
• b: 13.5364 ± 0.0017 Å
• c: 13.6052 ± 0.0015 Å
• α: 76.514 ± 0.01°
• β: 70.315 ± 0.01°
• γ: 70.216 ± 0.01°
• Cell volume: 1965.6 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.116
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No