Information card for entry 7005343

Structure parameters

• Common name: N-((pyrid-2yl)methyl) 1'- (diphenylphosphino)ferrocenecarboxamide
• Chemical name: N-{(pyrid-2yl)methyl} 1'-(diphenylphosphino)ferrocenecarboxamide
• Formula: C29 H25 Fe N2 O P
• Calculated formula: C29 H25 Fe N2 O P
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)P(c1ccccc1)c1ccccc1)[c]1([cH]5[cH]6[cH]7[cH]81)C(=O)NCc1ncccc1
• 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: 8.217 ± 0.004 Å
• b: 11.453 ± 0.002 Å
• c: 13.079 ± 0.004 Å
• α: 81.11 ± 0.02°
• β: 73.58 ± 0.04°
• γ: 80.57 ± 0.03°
• Cell volume: 1157.1 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No