Information card for entry 4103815

Structure parameters

• Formula: C22 H18 F2 Fe2
• Calculated formula: C22 H18 F2 Fe2
• SMILES: [cH]12[cH]3[cH]4[c]5([Fe]6789134([cH]1[cH]6[cH]7[cH]8[cH]91)[cH]25)/C(=C(\F)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)F
• Title of publication: The QTAIM Approach to Chemical Bonding Between Transition Metals and Carbocyclic Rings: A Combined Experimental and Theoretical Study of (η5-C5H5)Mn(CO)3, (η6-C6H6)Cr(CO)3, and (E)-{(η5-C5H4)CF=CF(η5-C5H4)}(η5-C5H5)2Fe2
• Authors of publication: Louis J. Farrugia; Cameron Evans; Dieter Lentz; Max Roemer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 1251 - 1268
• a: 16.9812 ± 0.0004 Å
• b: 16.9812 ± 0.0004 Å
• c: 5.8607 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1690 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0228
• Residual factor for significantly intense reflections: 0.0178
• Weighted residual factors for all reflections included in the refinement: 0.0226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.401
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes