Information card for entry 2237109

Structure parameters

• Chemical name: <i>rac</i>-(<i>S</i>,<i>S</i>)-Bis(1-ferrocenylbut-3-enyl) ether
• Formula: C28 H30 Fe2 O
• Calculated formula: C28 H30 Fe2 O
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(OC([c]12[cH]3[Fe]49%10%11%12%131([cH]3[cH]4[cH]29)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)CC=C)CC=C)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: <i>rac</i>-(<i>S</i>,<i>S</i>)-Bis(1-ferrocenylbut-3-enyl) ether
• Authors of publication: Xie, Hao-Jun; Zhao, Chun-Zheng; Sun, Jun; Chen, Si; Wang, Jian-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: m16
• a: 9.7865 ± 0.0015 Å
• b: 9.8274 ± 0.0015 Å
• c: 12.1816 ± 0.0019 Å
• α: 99.405 ± 0.002°
• β: 94.976 ± 0.002°
• γ: 101.657 ± 0.002°
• Cell volume: 1123.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 0.813
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes