Information card for entry 4078742

Structure parameters

• Formula: C26 H26 Fe2 O2
• Calculated formula: C26 H26 Fe2 O2
• SMILES: [Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)[C@](CC[c]15[cH]6[cH]7[cH]8[cH]91)([C@@]1([c]23[Fe]456789%10([cH]2[cH]4[cH]5[cH]36)[c]2([cH]%10[cH]9[cH]8[cH]72)CC1)O)O.[Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)[C@@](CC[c]15[cH]6[cH]7[cH]8[cH]91)([C@]1([c]23[Fe]456789%10([cH]2[cH]4[cH]5[cH]36)[c]2([cH]%10[cH]9[cH]8[cH]72)CC1)O)O
• Title of publication: Synthesis and Antiproliferative Effects of [3]Ferrocenophane Transposition Products and Pinacols Obtained from McMurry Cross-Coupling Reactions
• Authors of publication: Görmen, Meral; Pigeon, Pascal; Hillard, Elizabeth A.; Vessières, Anne; Huché, Michel; Richard, Marie-Aude; McGlinchey, Michael J.; Top, Siden; Jaouen, Gérard
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 16
• Pages of publication: 5856
• a: 8.1136 ± 0.0006 Å
• b: 19.4485 ± 0.0013 Å
• c: 12.648 ± 0.001 Å
• α: 90°
• β: 104.028 ± 0.007°
• γ: 90°
• Cell volume: 1936.3 ± 0.3 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• 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: 0.0468
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for all reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9207
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No