Information card for entry 4083135

Structure parameters

• Formula: C31 H46 B Cl2 Cu F4 Fe N4 O2 P2
• Calculated formula: C31 H46 B Cl2 Cu F4 Fe N4 O2 P2
• SMILES: [Cu]12([P](C(C)C)(C(C)C)[c]34[cH]5[Fe]6789%10%113([c]3([P]1(C(C)C)C(C)C)[cH]6[cH]7[cH]8[cH]93)[cH]5[cH]%10[cH]4%11)[n]1ccnc3N(C)C(=O)N(C)C(=[O]2)c13.C(Cl)Cl.[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: 15.9608 ± 0.0003 Å
• b: 11.777 ± 0.0002 Å
• c: 20.7616 ± 0.0004 Å
• α: 90°
• β: 110.998 ± 0.001°
• γ: 90°
• Cell volume: 3643.41 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 10
• 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: 0.0785
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No