Information card for entry 7060358

Structure parameters

• Formula: C23 H22 Fe N O2 P S
• Calculated formula: C23 H22 Fe N O2 P S
• SMILES: [Fe]12345678([c]9(NS(=O)(=O)C)[cH]1[cH]2[cH]3[cH]49)[c]1([cH]8[cH]7[cH]6[cH]51)P(c1ccccc1)c1ccccc1
• 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: 8.831 ± 0.0005 Å
• b: 9.6737 ± 0.0005 Å
• c: 12.2527 ± 0.0006 Å
• α: 99.502 ± 0.002°
• β: 95.461 ± 0.002°
• γ: 91.567 ± 0.002°
• Cell volume: 1026.69 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0289
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No