Information card for entry 7060362

Structure parameters

• Formula: C23 H25 B Fe N O2 P S
• Calculated formula: C23 H25 B Fe N O2 P S
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)NS(=O)(=O)C)[c]1([P]([BH3])(c2ccccc2)c2ccccc2)[cH]5[cH]6[cH]7[cH]81
• Title of publication: Synthesis and coordination of a hybrid phosphinoferrocene sulfonamide ligand
• Authors of publication: Varmužová, Věra; Horký, Filip; Štěpnička, Petr
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 6
• Pages of publication: 3319 - 3327
• a: 18.5588 ± 0.0009 Å
• b: 9.0762 ± 0.0004 Å
• c: 51.788 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8723.3 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No