Information card for entry 2243999

Structure parameters

• Chemical name: 1-Ferrocenylundecane-1,11-diol
• Formula: C21 H32 Fe O2
• Calculated formula: C21 H32 Fe O2
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)C(O)CCCCCCCCCCO
• Title of publication: Synthesis, crystal structure and Hirshfeld surface analysis of 1-ferrocenylundecane-1,11-diol
• Authors of publication: McAdam, C. John; Simpson, Jim
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 2
• a: 47.641 ± 0.003 Å
• b: 10.1522 ± 0.0007 Å
• c: 7.8747 ± 0.0006 Å
• α: 90°
• β: 97.091 ± 0.004°
• γ: 90°
• Cell volume: 3779.6 ± 0.5 ų
• Cell temperature: 92 ± 2 K
• Ambient diffraction temperature: 92 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes