Information card for entry 7005346

Structure parameters

• Common name: trans-dichloro(N-(2-(pyrid-2-yl-kappa.N)methyl) 1'- (diphenylphosphino-kappa.P)ferrocenecarboxamide) -acetic acid (1/1)
• Chemical name: trans-dichloro[N-{2-(pyrid-2-yl-kappa.N)methyl} 1'-(diphenylphosphino-kappa.P)ferrocenecarboxamide] - acetic acid (1/1)
• Formula: C31 H29 Cl2 Fe N2 O3 P Pd
• Calculated formula: C31 H29 Cl2 Fe N2 O3 P Pd
• SMILES: [Pd]1([P]([c]23[cH]4[Fe]56789%102([cH]3[cH]5[cH]46)[c]2([cH]%10[cH]9[cH]8[cH]72)C(=O)NCc2[n]1cccc2)(c1ccccc1)c1ccccc1)(Cl)Cl.C(=O)(C)O
• 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: 9.343 ± 0.002 Å
• b: 10.403 ± 0.003 Å
• c: 15.822 ± 0.005 Å
• α: 100.4 ± 0.02°
• β: 99.44 ± 0.02°
• γ: 93.87 ± 0.02°
• Cell volume: 1484.6 ± 0.7 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: 0.0462
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0475
• Weighted residual factors for all reflections included in the refinement: 0.049
• Goodness-of-fit parameter for all reflections included in the refinement: 0.887
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No