Information card for entry 7043674

Structure parameters

• Formula: C22 H21 B Fe N3 P
• Calculated formula: C22 H21 B Fe N3 P
• SMILES: [Fe]12345678([c]9(N=N#N)[cH]1[cH]2[cH]3[cH]49)[c]1([P]([BH3])(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: 9.9966 ± 0.0002 Å
• b: 15.9714 ± 0.0004 Å
• c: 12.5443 ± 0.0003 Å
• α: 90°
• β: 92.8551 ± 0.0008°
• γ: 90°
• Cell volume: 2000.33 ± 0.08 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No