Information card for entry 7005345

Structure parameters

• Formula: C64 H56 Cl14 Fe2 N4 O2 P2 Pd
• Calculated formula: C60 H54 Cl2 Fe2 N4 O2 P2 Pd
• SMILES: [Pd]([P]([c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)C(=O)NCCc1ncccc1)(c1ccccc1)c1ccccc1)([P]([c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)C(=O)NCCc1ncccc1)(c1ccccc1)c1ccccc1)(Cl)Cl
• Title of publication: Synthesis, coordination and catalytic use of 1-(diphenylphosphino)-1'-carbamoylferrocenes with pyridyl-containing N-substituents.
• Authors of publication: Kühnert, Janett; Dusek, Michal; Demel, Jan; Lang, Heinrich; Stepnicka, Petr
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 26
• Pages of publication: 2802 - 2811
• a: 11.069 ± 0.002 Å
• b: 12.65 ± 0.003 Å
• c: 13.042 ± 0.004 Å
• α: 93.48 ± 0.02°
• β: 102.39 ± 0.02°
• γ: 91.18 ± 0.02°
• Cell volume: 1779.3 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No