Information card for entry 4069015

Structure parameters

• Formula: C43 H55 Cl5 Fe3 N4 P2 Ru
• Calculated formula: C43 H55 Cl5 Fe3 N4 P2 Ru
• SMILES: [Ru]12345([P]67[CH]8[Fe]9%10%11%12%13%146([C]7(CCn6[n]1ccc6)=[C]9([C]=8%10C)C)[cH]1[cH]%14[cH]%13[cH]%12[cH]%111)([P]16[CH]7[Fe]89%10%11%12%131([C]6(CCn1[n]([Fe](Cl)(Cl)Cl)ccc1)=[C]8([C]=79C)C)[cH]1[cH]%13[cH]%12[cH]%11[cH]%101)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.ClCCl
• Title of publication: Coordination Chemistry and Catalytic Application of Bidentate Phosphaferrocene−Pyrazole and −Imidazole Based P,N-Ligands
• Authors of publication: Willms, Holger; Frank, Walter; Ganter, Christian
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 10
• Pages of publication: 3049
• a: 10.6217 ± 0.0007 Å
• b: 30.3377 ± 0.0019 Å
• c: 15.2301 ± 0.0009 Å
• α: 90°
• β: 97.29 ± 0.008°
• γ: 90°
• Cell volume: 4868 ± 0.5 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 7
• 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: 0.0666
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No