Information card for entry 4081484

Structure parameters

• Formula: C27 H29 Fe N2 O P S
• Calculated formula: C27 H29 Fe N2 O P S
• SMILES: [Fe]12345678([c]9(P(=S)(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)NCCN(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: 8.8362 ± 0.0002 Å
• b: 11.402 ± 0.0003 Å
• c: 12.9505 ± 0.0003 Å
• α: 67.744 ± 0.002°
• β: 89.113 ± 0.002°
• γ: 89.561 ± 0.001°
• Cell volume: 1207.42 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No