Information card for entry 4074557

Structure parameters

• Formula: C26 H18 Br2 Fe2
• Calculated formula: C26 H18 Br2 Fe2
• SMILES: [Fe]12345678([cH]9[cH]8[c]7([cH]2[cH]19)C#CC(=C(Br)Br)C#C[c]12[Fe]789%10%11%12%13([cH]1[cH]7[cH]8[cH]29)[cH]1[cH]%13[cH]%12[cH]%11[cH]%101)[cH]1[cH]6[cH]5[cH]4[cH]31
• 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: 20.853 ± 0.0008 Å
• b: 7.4096 ± 0.0002 Å
• c: 14.3157 ± 0.0005 Å
• α: 90°
• β: 103.641 ± 0.003°
• γ: 90°
• Cell volume: 2149.56 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0267
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0558
• Weighted residual factors for all reflections included in the refinement: 0.0576
• 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