Information card for entry 7043681

Structure parameters

• Formula: C23 H18 Fe N P
• Calculated formula: C23 H18 Fe N P
• SMILES: [Fe]12345678([c]9([N]#[C])[cH]1[cH]2[cH]3[cH]49)[c]1(P(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: 8.943 ± 0.0002 Å
• b: 16.7677 ± 0.0004 Å
• c: 12.9894 ± 0.0003 Å
• α: 90°
• β: 108.184 ± 0.0009°
• γ: 90°
• Cell volume: 1850.53 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0385
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No