Information card for entry 7035709

Structure parameters

• Formula: C29 H36 Fe N O4 P S
• Calculated formula: C29 H36 Fe N O4 P S
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C[N+](C)(C)CCCS(=O)(=O)[O-])[c]1([cH]5[cH]6[cH]7[cH]81)P(c1ccccc1)c1ccccc1.CO
• 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: 7.0893 ± 0.0003 Å
• b: 9.9492 ± 0.0003 Å
• c: 19.5949 ± 0.0007 Å
• α: 95.151 ± 0.001°
• β: 95.806 ± 0.001°
• γ: 98.625 ± 0.001°
• Cell volume: 1351.68 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.028
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No