Information card for entry 4081486

Structure parameters

• Formula: C28 H32 Cl Fe N2 O P
• Calculated formula: C28 H32 Cl Fe N2 O P
• SMILES: [Cl-].[Fe]12345678([c]9(P(c%10ccccc%10)c%10ccccc%10)[cH]1[cH]2[cH]3[cH]49)[c]1([cH]5[cH]6[cH]7[cH]81)C(=O)NCC[N+](C)(C)C
• Title of publication: Synthesis, Coordination Properties, and Catalytic Use of Phosphinoferrocene Carboxamides Bearing Donor-Functionalized Amide Substituents
• Authors of publication: Štěpnička, Petr; Schneiderová, Barbora; Schulz, Jiří; Císařová, Ivana
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 20
• Pages of publication: 5754
• a: 17.692 ± 0.002 Å
• b: 7.8424 ± 0.0006 Å
• c: 20.296 ± 0.002 Å
• α: 90°
• β: 111.563 ± 0.004°
• γ: 90°
• Cell volume: 2618.9 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.092
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No