Information card for entry 7043673

Structure parameters

• Formula: C22 H18 Fe N3 P S
• Calculated formula: C22 H18 Fe N3 P S
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)N=N#N)[c]1(P(=S)(c2ccccc2)c2ccccc2)[cH]5[cH]6[cH]7[cH]81
• Title of publication: Synthesis and characterization of 1'-(diphenylphosphino)-1-isocyanoferrocene, an organometallic ligand combining two different soft donor moieties, and its Group 11 metal complexes
• Authors of publication: Skoch, Karel; Cisarova, Ivana; Schulz, Jiri; Siemeling, Ulrich; Stepnicka, Petr
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 13.0004 ± 0.0003 Å
• b: 8.9356 ± 0.0002 Å
• c: 34.394 ± 0.0008 Å
• α: 90°
• β: 98.0205 ± 0.0008°
• γ: 90°
• Cell volume: 3956.34 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No