Information card for entry 4074558

Structure parameters

• Formula: C26 H18 Fe2
• Calculated formula: C26 H18 Fe2
• SMILES: C(#CC#CC#C[c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91)[c]12[cH]3[Fe]4567891([cH]2[cH]9[cH]38)[cH]1[cH]4[cH]5[cH]6[cH]71
• Title of publication: 1,6-Bis(ferrocenyl)-1,3,5-hexatriyne: Novel Preparation and Structural Study
• Authors of publication: Xu, Guo-Lin; Xi, Bin; Updegraff, James B.; Protasiewicz, John D.; Ren, Tong
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 22
• Pages of publication: 5213
• a: 7.6034 ± 0.0002 Å
• b: 10.9464 ± 0.0003 Å
• c: 11.6264 ± 0.0003 Å
• α: 90°
• β: 101.823 ± 0.001°
• γ: 90°
• Cell volume: 947.13 ± 0.04 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: 0.0207
• Residual factor for significantly intense reflections: 0.0199
• Weighted residual factors for significantly intense reflections: 0.0561
• Weighted residual factors for all reflections included in the refinement: 0.0568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No