Information card for entry 1542470

Structure parameters

• Chemical name: 2-Chloro-1-ferrocenylethanol
• Formula: C12 H13 Cl Fe O
• Calculated formula: C12 H13 Cl Fe O
• SMILES: ClCC(O)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82
• Title of publication: 2-Chloro-1-ferrocenylethanol
• Authors of publication: McAdam, C. John; Simpson, Jim
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 1
• Pages of publication: x160102
• a: 6.0366 ± 0.0004 Å
• b: 7.6215 ± 0.0005 Å
• c: 23.0837 ± 0.0014 Å
• α: 90°
• β: 91.737 ± 0.003°
• γ: 90°
• Cell volume: 1061.55 ± 0.12 ų
• Cell temperature: 92 ± 2 K
• Ambient diffraction temperature: 92 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No