Information card for entry 4076266

Structure parameters

• Formula: C22 H22 Fe2 S4
• Calculated formula: C22 H22 Fe2 S4
• SMILES: [Fe]12345678([c]9(SS[c]%10%11[cH]%12[Fe]%13%14%15%16%17%18%10([cH]%12[cH]%13[cH]%11%14)[c]%10([cH]%18[cH]%17[cH]%16[cH]%15%10)SC)[cH]1[cH]2[cH]3[cH]49)[c]1([cH]5[cH]6[cH]7[cH]81)SC
• Title of publication: Synthesis, Characterization, and Metal Complexation of Unsymmetrical 1,1‘-Bis(organylthiolato)ferrocenes
• Authors of publication: Gibson, Vernon C.; Long, Nicholas J.; Long, Richard J.; White, Andrew J. P.; Williams, Charlotte K.; Williams, David J.; Grigiotti, Emanuela; Zanello, Piero
• Journal of publication: Organometallics
• Year of publication: 2004
• Journal volume: 23
• Journal issue: 5
• Pages of publication: 957
• a: 14.8196 ± 0.0005 Å
• b: 6.271 ± 0.0006 Å
• c: 23.1693 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2153.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections: 0.1403
• Weighted residual factors for significantly intense reflections: 0.1316
• Goodness-of-fit parameter for all reflections: 1.063
• Goodness-of-fit parameter for significantly intense reflections: 1.085
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No