Information card for entry 7035714

Structure parameters

• Formula: C30 H27 Fe O2 P S
• Calculated formula: C30 H27 Fe O2 P S
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)CS(=O)(=O)c1ccc(cc1)C)[c]1(P(c2ccccc2)c2ccccc2)[cH]5[cH]6[cH]7[cH]81
• Title of publication: Ferrocenylmethylation reactions with a phosphinoferrocene betaine.
• Authors of publication: Zábranský, Martin; Císařová, Ivana; Štěpnička, Petr
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 32
• Pages of publication: 14494 - 14506
• a: 8.2576 ± 0.0005 Å
• b: 12.8146 ± 0.0009 Å
• c: 13.7867 ± 0.0009 Å
• α: 110.459 ± 0.002°
• β: 102.564 ± 0.003°
• γ: 99.109 ± 0.002°
• Cell volume: 1289.58 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No