Information card for entry 4033400

Structure parameters

• Formula: C17 H13 Br Fe O2
• Calculated formula: C17 H13 Br Fe O2
• SMILES: Brc1ccc(OC(=O)[c]23[Fe]456789%10([cH]%11[cH]7[cH]6[cH]5[cH]4%11)[cH]2[cH]8[cH]9[cH]3%10)cc1
• Title of publication: Functionalized ferrocenes: The role of the para substituent on the phenoxy pendant group
• Authors of publication: Jose L. Vera; Jorge Rullan; Natasha Santos; Jesus Jimenez; Joshua Rivera; Alberto Santana; Jon Briggs; Arnold L. Rheingold; Jaime Matta; Enrique Melendez
• Journal of publication: Journal of Organometallic Chemistry
• Year of publication: 2014
• Journal volume: 749
• Pages of publication: 204 - 214
• a: 7.54 ± 0.0004 Å
• b: 22.622 ± 0.0014 Å
• c: 17.4291 ± 0.001 Å
• α: 90°
• β: 102.491 ± 0.002°
• γ: 90°
• Cell volume: 2902.5 ± 0.3 ų
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No