Information card for entry 1515139

Structure parameters

• Formula: C18 H16 Fe
• Calculated formula: C18 H16 Fe
• SMILES: [Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)C(C[c]15[cH]6[cH]7[cH]8[cH]91)c1ccccc1
• Title of publication: An iron-cyclopentadienyl bond cleavage mechanism for the thermal ring-opening polymerization of dicarba[2]ferrocenophanes
• Authors of publication: Gilroy, Joe B.; Russell, Andrew D.; Stonor, Andrew J.; Chabanne, Laurent; Baljak, Sladjana; Haddow, Mairi F.; Manners, Ian
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 3
• Pages of publication: 830
• a: 8.2905 ± 0.0009 Å
• b: 11.7186 ± 0.0013 Å
• c: 13.8485 ± 0.0015 Å
• α: 90°
• β: 106.91 ± 0.004°
• γ: 90°
• Cell volume: 1287.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0307
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No